GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_Ci_2_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452042
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 K
Pressure 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: -1057.68315333 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
-78.2311 -69.4073 -68.6990 6.3166 -6.2025 1.7686

JOB |

Energies

Energy Value Units
SCF Done: -1057.68315333 Eh
Zero-point correction 0.197857 Eh
Thermal correction to Energy 0.208180 Eh
Thermal correction to Enthalpy 0.209124 Eh
Thermal correction to Gibbs Free Energy 0.159905 Eh
Sum of electronic and zero-point Energies -1057.485297 Eh
Sum of electronic and thermal Energies -1057.474973 Eh
Sum of electronic and thermal Enthalpies -1057.474029 Eh
Sum of electronic and thermal Free Energies -1057.523248 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
-78.2311 -69.4073 -68.6990 6.3166 -6.2025 1.7686

JOB |

Energies

Energy Value Units
SCF Done: -1057.69856207 Eh

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
-79.8902 -70.6183 -69.5669 6.6521 -6.3923 1.8890

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