/bis_PAm2 bis_PAm2_C2h

GENERAL INFO

Title:	/bis_PAm2 bis_PAm2_C2h
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451954
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	H8N4P2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RB3LYP
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

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Energies

Energy	Value	Units
SCF Done:	-893.443925424	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
-43.8174	-32.6488	-57.9729	3.6912	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-893.443925424	Eh
Zero-point correction	0.126696	Eh
Thermal correction to Energy	0.135547	Eh
Thermal correction to Enthalpy	0.136491	Eh
Thermal correction to Gibbs Free Energy	0.094082	Eh
Sum of electronic and zero-point Energies	-893.317229	Eh
Sum of electronic and thermal Energies	-893.308379	Eh
Sum of electronic and thermal Enthalpies	-893.307435	Eh
Sum of electronic and thermal Free Energies	-893.349843	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
-43.8174	-32.6488	-57.9729	3.6912	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-899.240492858	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
-49.9293	-46.2191	-45.5642	2.4535	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-899.240492858	Eh
Zero-point correction	0.114631	Eh
Thermal correction to Energy	0.123694	Eh
Thermal correction to Enthalpy	0.124638	Eh
Thermal correction to Gibbs Free Energy	0.082533	Eh
Sum of electronic and zero-point Energies	-899.125862	Eh
Sum of electronic and thermal Energies	-899.116799	Eh
Sum of electronic and thermal Enthalpies	-899.115855	Eh
Sum of electronic and thermal Free Energies	-899.157960	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
-49.9293	-46.2191	-45.5642	2.4535	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-903.908103486	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
-49.1981	-37.4039	-53.5040	6.2732	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-903.908103486	Eh
Zero-point correction	0.116249	Eh
Thermal correction to Energy	0.125728	Eh
Thermal correction to Enthalpy	0.126672	Eh
Thermal correction to Gibbs Free Energy	0.083244	Eh
Sum of electronic and zero-point Energies	-903.791854	Eh
Sum of electronic and thermal Energies	-903.782376	Eh
Sum of electronic and thermal Enthalpies	-903.781431	Eh
Sum of electronic and thermal Free Energies	-903.824859	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
-49.1981	-37.4039	-53.5040	6.2732	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-903.924594125	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
-50.4515	-39.7882	-54.4286	5.4744	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.115630	Eh
Thermal correction to Energy	0.125337	Eh
Thermal correction to Enthalpy	0.126281	Eh
Thermal correction to Gibbs Free Energy	0.082450	Eh
Sum of electronic and zero-point Energies	-903.808964	Eh
Sum of electronic and thermal Energies	-903.799257	Eh
Sum of electronic and thermal Enthalpies	-903.798313	Eh
Sum of electronic and thermal Free Energies	-903.842145	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
-50.4515	-39.7882	-54.4286	5.4744	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-906.539204424	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
-48.6609	-37.0638	-53.0452	6.5872	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-906.539204424	Eh
Zero-point correction	0.107703	Eh
Thermal correction to Energy	0.116853	Eh
Thermal correction to Enthalpy	0.117797	Eh
Thermal correction to Gibbs Free Energy	0.075770	Eh
Sum of electronic and zero-point Energies	-906.431502	Eh
Sum of electronic and thermal Energies	-906.422351	Eh
Sum of electronic and thermal Enthalpies	-906.421407	Eh
Sum of electronic and thermal Free Energies	-906.463434	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
-48.6609	-37.0638	-53.0452	6.5872	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-906.565141235	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
-50.4079	-40.8181	-54.5994	4.9090	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.107062	Eh
Thermal correction to Energy	0.116512	Eh
Thermal correction to Enthalpy	0.117456	Eh
Thermal correction to Gibbs Free Energy	0.074850	Eh
Sum of electronic and zero-point Energies	-906.458079	Eh
Sum of electronic and thermal Energies	-906.448629	Eh
Sum of electronic and thermal Enthalpies	-906.447685	Eh
Sum of electronic and thermal Free Energies	-906.490291	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
-50.4079	-40.8181	-54.5994	4.9090	0.0000	0.0000

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