GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_Ci_2_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452043
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: -1057.69890390 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
-79.5414 -70.6801 -69.4103 6.2116 -6.4036 1.7502

JOB |

Energies

Energy Value Units
Zero-point correction 0.197682 Eh
Thermal correction to Energy 0.207999 Eh
Thermal correction to Enthalpy 0.208943 Eh
Thermal correction to Gibbs Free Energy 0.160543 Eh
Sum of electronic and zero-point Energies -1057.501222 Eh
Sum of electronic and thermal Energies -1057.490905 Eh
Sum of electronic and thermal Enthalpies -1057.489961 Eh
Sum of electronic and thermal Free Energies -1057.538361 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
-79.5414 -70.6801 -69.4103 6.2116 -6.4036 1.7502

JOB |

Energies

Energy Value Units
SCF Done: -1061.34228210 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
-78.6757 -68.5953 -68.7520 -8.4259 -4.8337 -1.0669

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