GENERAL INFO

Title: 000003417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 O 4 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: -760.037318919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0019 -0.0330 0.3428 1.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3568 -67.0982 -49.5500 8.8790 0.3733 -3.3950

JOB |

Energies

Energy Value Units
SCF Done: -760.037332759 Eh
Zero-point correction 0.104923 Eh
Thermal correction to Energy 0.115162 Eh
Thermal correction to Enthalpy 0.116106 Eh
Thermal correction to Gibbs Free Energy 0.069410 Eh
Sum of electronic and zero-point Energies -759.932410 Eh
Sum of electronic and thermal Energies -759.922171 Eh
Sum of electronic and thermal Enthalpies -759.921227 Eh
Sum of electronic and thermal Free Energies -759.967923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9960 0.0984 0.3479 1.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7971 -66.7622 -48.9436 9.8100 -1.5869 0.9477

Report data Creative Commons License
This HTML file Creative Commons License