GENERAL INFO

Title: 000012054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 O 5 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: -987.478657639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 -2.7382 0.0005 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4897 -85.9553 -82.3271 -0.7657 0.0044 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -987.478657968 Eh
Zero-point correction 0.133572 Eh
Thermal correction to Energy 0.146204 Eh
Thermal correction to Enthalpy 0.147148 Eh
Thermal correction to Gibbs Free Energy 0.092944 Eh
Sum of electronic and zero-point Energies -987.345086 Eh
Sum of electronic and thermal Energies -987.332454 Eh
Sum of electronic and thermal Enthalpies -987.331510 Eh
Sum of electronic and thermal Free Energies -987.385714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4829 -2.7389 0.0013 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8103 -86.1869 -82.3271 0.1329 0.0069 0.0105

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