GENERAL INFO

Title: 000266034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O8
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: -910.414008473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.9721 0.0004 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5571 -88.5283 -104.1775 0.0146 10.5883 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -910.414030023 Eh
Zero-point correction 0.163083 Eh
Thermal correction to Energy 0.178817 Eh
Thermal correction to Enthalpy 0.179761 Eh
Thermal correction to Gibbs Free Energy 0.117348 Eh
Sum of electronic and zero-point Energies -910.250947 Eh
Sum of electronic and thermal Energies -910.235213 Eh
Sum of electronic and thermal Enthalpies -910.234269 Eh
Sum of electronic and thermal Free Energies -910.296682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.9720 0.0001 0.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6739 -88.4070 -105.0603 -0.0003 -8.9868 -0.0037

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