GENERAL INFO

Title: 000019542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -684.934775097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0911 1.1187 -0.6811 1.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9472 -53.9867 -49.5772 0.7414 -3.1095 -2.8011

JOB |

Energies

Energy Value Units
SCF Done: -684.934753989 Eh
Zero-point correction 0.104309 Eh
Thermal correction to Energy 0.112652 Eh
Thermal correction to Enthalpy 0.113596 Eh
Thermal correction to Gibbs Free Energy 0.070654 Eh
Sum of electronic and zero-point Energies -684.830445 Eh
Sum of electronic and thermal Energies -684.822102 Eh
Sum of electronic and thermal Enthalpies -684.821158 Eh
Sum of electronic and thermal Free Energies -684.864100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 1.1690 0.5908 1.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0681 -53.5965 -49.6952 -0.7655 -3.3702 3.2820

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