GENERAL INFO

Title: 000012977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -725.399289705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5267 2.3914 0.6449 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0129 -62.4922 -53.5852 -0.9016 0.7796 1.4219

JOB |

Energies

Energy Value Units
SCF Done: -725.399308229 Eh
Zero-point correction 0.151836 Eh
Thermal correction to Energy 0.163573 Eh
Thermal correction to Enthalpy 0.164518 Eh
Thermal correction to Gibbs Free Energy 0.112142 Eh
Sum of electronic and zero-point Energies -725.247472 Eh
Sum of electronic and thermal Energies -725.235735 Eh
Sum of electronic and thermal Enthalpies -725.234791 Eh
Sum of electronic and thermal Free Energies -725.287166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6657 -2.3860 -0.5254 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0963 -61.2332 -53.7628 1.3301 -0.8366 1.9047

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