GENERAL INFO

Title: 000015389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -800.531076099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 2.4757 0.1218 2.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6471 -69.3328 -56.3513 -8.8051 -0.3631 -0.5920

JOB |

Energies

Energy Value Units
SCF Done: -800.531064696 Eh
Zero-point correction 0.155359 Eh
Thermal correction to Energy 0.167496 Eh
Thermal correction to Enthalpy 0.168440 Eh
Thermal correction to Gibbs Free Energy 0.115944 Eh
Sum of electronic and zero-point Energies -800.375706 Eh
Sum of electronic and thermal Energies -800.363569 Eh
Sum of electronic and thermal Enthalpies -800.362625 Eh
Sum of electronic and thermal Free Energies -800.415120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0344 -2.4999 0.1748 2.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7425 -70.1138 -56.3846 -7.9778 0.4893 0.9118

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