GENERAL INFO

Title: 000068983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 P 1
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: -460.703194015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0006 -1.3721 1.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4931 -33.4861 -37.9674 0.0006 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -460.703231690 Eh
Zero-point correction 0.111258 Eh
Thermal correction to Energy 0.118190 Eh
Thermal correction to Enthalpy 0.119134 Eh
Thermal correction to Gibbs Free Energy 0.081507 Eh
Sum of electronic and zero-point Energies -460.591974 Eh
Sum of electronic and thermal Energies -460.585041 Eh
Sum of electronic and thermal Enthalpies -460.584097 Eh
Sum of electronic and thermal Free Energies -460.621725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0002 1.3721 1.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4857 -33.4926 -37.7690 0.0006 -0.0022 -0.0024

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