GENERAL INFO

Title: 000112018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88254
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: -800.501470105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5214 1.5552 -4.0898 4.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5373 -58.5038 -70.7749 -5.6068 -4.4824 -2.8704

JOB |

Energies

Energy Value Units
SCF Done: -800.501476443 Eh
Zero-point correction 0.155432 Eh
Thermal correction to Energy 0.168486 Eh
Thermal correction to Enthalpy 0.169430 Eh
Thermal correction to Gibbs Free Energy 0.115687 Eh
Sum of electronic and zero-point Energies -800.346044 Eh
Sum of electronic and thermal Energies -800.332990 Eh
Sum of electronic and thermal Enthalpies -800.332046 Eh
Sum of electronic and thermal Free Energies -800.385790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5551 1.2853 -4.1700 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4730 -58.5305 -70.3483 -6.2865 -4.2056 -2.5713

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