GENERAL INFO

Title: 000120825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -875.442948849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6970 -0.0001 0.0009 8.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5969 -71.0727 -71.0764 -0.0006 -0.0009 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -875.442993839 Eh
Zero-point correction 0.152988 Eh
Thermal correction to Energy 0.161673 Eh
Thermal correction to Enthalpy 0.162617 Eh
Thermal correction to Gibbs Free Energy 0.120038 Eh
Sum of electronic and zero-point Energies -875.290006 Eh
Sum of electronic and thermal Energies -875.281321 Eh
Sum of electronic and thermal Enthalpies -875.280376 Eh
Sum of electronic and thermal Free Energies -875.322956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6970 0.0062 -0.0001 8.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4525 -71.0741 -71.0739 0.0072 0.0005 0.0033

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