/NH4_+ NH4_+

GENERAL INFO

Title:	/NH4_+ NH4_+
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322394
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	H4N
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

1 1

Full point group


Full point group		NOp

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Energies

Energy	Value	Units
SCF Done:	-55.8688454687	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.5736	-4.5736	-4.5736	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-55.8688454687	Eh
Zero-point correction	0.056257	Eh
Thermal correction to Energy	0.059098	Eh
Thermal correction to Enthalpy	0.060042	Eh
Thermal correction to Gibbs Free Energy	0.038903	Eh
Sum of electronic and zero-point Energies	-55.812589	Eh
Sum of electronic and thermal Energies	-55.809748	Eh
Sum of electronic and thermal Enthalpies	-55.808803	Eh
Sum of electronic and thermal Free Energies	-55.829943	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.5736	-4.5736	-4.5736	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.2338557208	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.4016	-4.4016	-4.4016	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.2338557208	Eh
Zero-point correction	0.052579	Eh
Thermal correction to Energy	0.055419	Eh
Thermal correction to Enthalpy	0.056363	Eh
Thermal correction to Gibbs Free Energy	0.035285	Eh
Sum of electronic and zero-point Energies	-56.181277	Eh
Sum of electronic and thermal Energies	-56.178436	Eh
Sum of electronic and thermal Enthalpies	-56.177492	Eh
Sum of electronic and thermal Free Energies	-56.198571	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.4016	-4.4016	-4.4016	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-56.5307714046	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.4204	-4.4204	-4.4204	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-56.5307714046	Eh
Zero-point correction	0.053281	Eh
Thermal correction to Energy	0.056123	Eh
Thermal correction to Enthalpy	0.057068	Eh
Thermal correction to Gibbs Free Energy	0.036009	Eh
Sum of electronic and zero-point Energies	-56.477491	Eh
Sum of electronic and thermal Energies	-56.474648	Eh
Sum of electronic and thermal Enthalpies	-56.473704	Eh
Sum of electronic and thermal Free Energies	-56.494762	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.4204	-4.4204	-4.4204	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-56.5312765847	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.4123	-4.4123	-4.4123	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.5312765847	Eh
Zero-point correction	0.053265	Eh
Thermal correction to Energy	0.056108	Eh
Thermal correction to Enthalpy	0.057052	Eh
Thermal correction to Gibbs Free Energy	0.035993	Eh
Sum of electronic and zero-point Energies	-56.478012	Eh
Sum of electronic and thermal Energies	-56.475169	Eh
Sum of electronic and thermal Enthalpies	-56.474225	Eh
Sum of electronic and thermal Free Energies	-56.495283	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.4123	-4.4123	-4.4123	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-56.5299843123	Eh


alpha-alpha	T2 =	0.5367066773e-02	E2 =	-0.1911041116e-01
alpha-beta	T2 =	0.3796691448e-01	E2 =	-0.1320888231e+00
beta-beta	T2 =	0.5367066773e-02	E2 =	-0.1911041116e-01
	ANorm	0.1024061057e+01
	E2	-0.1703096454e+00
	EUMP2	-0.56700293957654e+02

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.3953	-4.3953	-4.3953	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.5299843123	Eh
Zero-point correction	0.050598	Eh
Thermal correction to Energy	0.053446	Eh
Thermal correction to Enthalpy	0.054390	Eh
Thermal correction to Gibbs Free Energy	0.033283	Eh
Sum of electronic and zero-point Energies	-56.649696	Eh
Sum of electronic and thermal Energies	-56.646848	Eh
Sum of electronic and thermal Enthalpies	-56.645904	Eh
Sum of electronic and thermal Free Energies	-56.667011	Eh


alpha-alpha	T2 =	0.5367066774e-02	E2 =	-0.1911041116e-01
alpha-beta	T2 =	0.3796691449e-01	E2 =	-0.1320888231e+00
beta-beta	T2 =	0.5367066774e-02	E2 =	-0.1911041116e-01
	ANorm	0.1448241035e+01
	E2	-0.1703096454e+00
	EUMP2	-0.56700293957677e+02

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.3953	-4.3953	-4.3953	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-56.5304789121	Eh


alpha-alpha	T2 =	0.5393927126e-02	E2 =	-0.1913875464e-01
alpha-beta	T2 =	0.3810641184e-01	E2 =	-0.1324094074e+00
beta-beta	T2 =	0.5393927126e-02	E2 =	-0.1913875464e-01
	ANorm	0.1024155392e+01
	E2	-0.1706869167e+00
	EUMP2	-0.56701165828778e+02

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.3867	-4.3867	-4.3867	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.5304789121	Eh
Zero-point correction	0.050490	Eh
Thermal correction to Energy	0.053338	Eh
Thermal correction to Enthalpy	0.054282	Eh
Thermal correction to Gibbs Free Energy	0.033174	Eh
Sum of electronic and zero-point Energies	-56.650676	Eh
Sum of electronic and thermal Energies	-56.647828	Eh
Sum of electronic and thermal Enthalpies	-56.646884	Eh
Sum of electronic and thermal Free Energies	-56.667991	Eh


alpha-alpha	T2 =	0.5393927127e-02	E2 =	-0.1913875465e-01
alpha-beta	T2 =	0.3810641185e-01	E2 =	-0.1324094075e+00
beta-beta	T2 =	0.5393927127e-02	E2 =	-0.1913875465e-01
	ANorm	0.1448374445e+01
	E2	-0.1706869168e+00
	EUMP2	-0.56701165828849e+02

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.3867	-4.3867	-4.3867	0.0000	0.0000	0.0000

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