GENERAL INFO

Title: 000012793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -874.251109305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2830 -1.5691 1.4332 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5107 -67.4826 -71.0087 -5.9161 4.4733 4.1332

JOB |

Energies

Energy Value Units
SCF Done: -874.251107455 Eh
Zero-point correction 0.123582 Eh
Thermal correction to Energy 0.135090 Eh
Thermal correction to Enthalpy 0.136034 Eh
Thermal correction to Gibbs Free Energy 0.084879 Eh
Sum of electronic and zero-point Energies -874.127526 Eh
Sum of electronic and thermal Energies -874.116017 Eh
Sum of electronic and thermal Enthalpies -874.115073 Eh
Sum of electronic and thermal Free Energies -874.166229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2165 -1.7919 1.2658 3.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1272 -68.5660 -70.0233 -5.2473 2.9764 4.8345

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