GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451988
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: -1045.47291098 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5802 0.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8683 -60.7919 -75.8029 -6.9137 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1045.47291098 Eh
Zero-point correction 0.216772 Eh
Thermal correction to Energy 0.226433 Eh
Thermal correction to Enthalpy 0.227377 Eh
Thermal correction to Gibbs Free Energy 0.180728 Eh
Sum of electronic and zero-point Energies -1045.256139 Eh
Sum of electronic and thermal Energies -1045.246478 Eh
Sum of electronic and thermal Enthalpies -1045.245534 Eh
Sum of electronic and thermal Free Energies -1045.292183 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5802 0.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8683 -60.7919 -75.8029 -6.9137 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1052.15656973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8324 0.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2496 -63.0268 -72.1019 6.7309 0.0000 0.0000

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