GENERAL INFO

Title: 000144595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 P 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2507.75585257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 -0.0012 1.9699 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8253 -111.7749 -124.0354 0.0045 -0.0031 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2507.75589127 Eh
Zero-point correction 0.122436 Eh
Thermal correction to Energy 0.138278 Eh
Thermal correction to Enthalpy 0.139222 Eh
Thermal correction to Gibbs Free Energy 0.080223 Eh
Sum of electronic and zero-point Energies -2507.633455 Eh
Sum of electronic and thermal Energies -2507.617614 Eh
Sum of electronic and thermal Enthalpies -2507.616669 Eh
Sum of electronic and thermal Free Energies -2507.675669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0117 -1.9701 1.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7771 -111.8239 -123.6338 0.0125 0.0194 0.0202

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