GENERAL INFO

Title: 000015777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 3 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: -686.097041925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0104 -4.2522 0.5738 4.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1839 -56.8462 -48.9981 7.6872 2.7778 2.2920

JOB |

Energies

Energy Value Units
SCF Done: -686.097075524 Eh
Zero-point correction 0.122659 Eh
Thermal correction to Energy 0.132719 Eh
Thermal correction to Enthalpy 0.133663 Eh
Thermal correction to Gibbs Free Energy 0.084757 Eh
Sum of electronic and zero-point Energies -685.974417 Eh
Sum of electronic and thermal Energies -685.964356 Eh
Sum of electronic and thermal Enthalpies -685.963412 Eh
Sum of electronic and thermal Free Energies -686.012319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1732 -3.9651 1.5265 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3438 -54.7813 -50.4484 -5.8462 6.4369 3.0119

Report data Creative Commons License
This HTML file Creative Commons License