/NH3 NH3

GENERAL INFO

Title:	/NH3 NH3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322395
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	H3N
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:

0 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-55.4554197851	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.8757	1.8757

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.9906	-5.9906	-7.6416	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-55.4554197851	Eh
Zero-point correction	0.040131	Eh
Thermal correction to Energy	0.042971	Eh
Thermal correction to Enthalpy	0.043915	Eh
Thermal correction to Gibbs Free Energy	0.022056	Eh
Sum of electronic and zero-point Energies	-55.415289	Eh
Sum of electronic and thermal Energies	-55.412449	Eh
Sum of electronic and thermal Enthalpies	-55.411504	Eh
Sum of electronic and thermal Free Energies	-55.433363	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.8757	1.8757

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.9906	-5.9906	-7.6416	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-55.8722034926	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.7516	1.7516

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.7295	-5.7295	-8.6925	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-55.8722034926	Eh
Zero-point correction	0.036031	Eh
Thermal correction to Energy	0.038929	Eh
Thermal correction to Enthalpy	0.039873	Eh
Thermal correction to Gibbs Free Energy	0.018027	Eh
Sum of electronic and zero-point Energies	-55.836173	Eh
Sum of electronic and thermal Energies	-55.833274	Eh
Sum of electronic and thermal Enthalpies	-55.832330	Eh
Sum of electronic and thermal Free Energies	-55.854177	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.7516	1.7516

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.7295	-5.7295	-8.6925	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1843563423	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.9200	1.9200

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.0614	-6.0614	-8.8770	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1843563423	Eh
Zero-point correction	0.037003	Eh
Thermal correction to Energy	0.039854	Eh
Thermal correction to Enthalpy	0.040798	Eh
Thermal correction to Gibbs Free Energy	0.019010	Eh
Sum of electronic and zero-point Energies	-56.147354	Eh
Sum of electronic and thermal Energies	-56.144503	Eh
Sum of electronic and thermal Enthalpies	-56.143558	Eh
Sum of electronic and thermal Free Energies	-56.165347	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.9200	1.9200

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.0614	-6.0614	-8.8770	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1894993805	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.8621	1.8621

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.1423	-6.1423	-9.5604	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1894993805	Eh
Zero-point correction	0.036988	Eh
Thermal correction to Energy	0.039841	Eh
Thermal correction to Enthalpy	0.040786	Eh
Thermal correction to Gibbs Free Energy	0.018995	Eh
Sum of electronic and zero-point Energies	-56.152512	Eh
Sum of electronic and thermal Energies	-56.149658	Eh
Sum of electronic and thermal Enthalpies	-56.148714	Eh
Sum of electronic and thermal Free Energies	-56.170504	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.8621	1.8621

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.1423	-6.1423	-9.5604	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1838208848	Eh


alpha-alpha	T2 =	0.5816408611e-02	E2 =	-0.1979134386e-01
alpha-beta	T2 =	0.3911973302e-01	E2 =	-0.1308080345e+00
beta-beta	T2 =	0.5816408611e-02	E2 =	-0.1979134386e-01
	ANorm	0.1025062218e+01
	E2	-0.1703907222e+00
	EUMP2	-0.56354211607050e+02

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.9723	1.9723

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.1114	-6.1114	-8.8826	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1838208848	Eh
Zero-point correction	0.035296	Eh
Thermal correction to Energy	0.038151	Eh
Thermal correction to Enthalpy	0.039095	Eh
Thermal correction to Gibbs Free Energy	0.017261	Eh
Sum of electronic and zero-point Energies	-56.318916	Eh
Sum of electronic and thermal Energies	-56.316061	Eh
Sum of electronic and thermal Enthalpies	-56.315116	Eh
Sum of electronic and thermal Free Energies	-56.336951	Eh


alpha-alpha	T2 =	0.5816408612e-02	E2 =	-0.1979134387e-01
alpha-beta	T2 =	0.3911973302e-01	E2 =	-0.1308080345e+00
beta-beta	T2 =	0.5816408612e-02	E2 =	-0.1979134387e-01
	ANorm	0.1449656891e+01
	E2	-0.1703907223e+00
	EUMP2	-0.56354211607053e+02

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.9723	1.9723

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.1114	-6.1114	-8.8826	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1889266792	Eh


alpha-alpha	T2 =	0.6280836874e-02	E2 =	-0.2042882545e-01
alpha-beta	T2 =	0.4108939083e-01	E2 =	-0.1334126787e+00
beta-beta	T2 =	0.6280836874e-02	E2 =	-0.2042882545e-01
	ANorm	0.1026475068e+01
	E2	-0.1742703296e+00
	EUMP2	-0.56363197008807e+02

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.8725	1.8725

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.1531	-6.1531	-9.6033	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-56.1889266792	Eh
Zero-point correction	0.035134	Eh
Thermal correction to Energy	0.037995	Eh
Thermal correction to Enthalpy	0.038939	Eh
Thermal correction to Gibbs Free Energy	0.017099	Eh
Sum of electronic and zero-point Energies	-56.328063	Eh
Sum of electronic and thermal Energies	-56.325202	Eh
Sum of electronic and thermal Enthalpies	-56.324258	Eh
Sum of electronic and thermal Free Energies	-56.346098	Eh


alpha-alpha	T2 =	0.6280836871e-02	E2 =	-0.2042882545e-01
alpha-beta	T2 =	0.4108939081e-01	E2 =	-0.1334126787e+00
beta-beta	T2 =	0.6280836871e-02	E2 =	-0.2042882545e-01
	ANorm	0.1451654962e+01
	E2	-0.1742703296e+00
	EUMP2	-0.56363197008760e+02

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-1.8725	1.8725

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.1531	-6.1531	-9.6033	0.0000	0.0000	0.0000

Report data

Creative Commons License

This HTML file

Creative Commons License