GENERAL INFO

Title: 000151212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 8
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: -911.625976393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0637 1.4090 -0.0059 1.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9580 -88.1188 -95.4274 -0.3659 5.3185 -0.0850

JOB |

Energies

Energy Value Units
SCF Done: -911.626002063 Eh
Zero-point correction 0.185016 Eh
Thermal correction to Energy 0.201875 Eh
Thermal correction to Enthalpy 0.202819 Eh
Thermal correction to Gibbs Free Energy 0.136940 Eh
Sum of electronic and zero-point Energies -911.440986 Eh
Sum of electronic and thermal Energies -911.424127 Eh
Sum of electronic and thermal Enthalpies -911.423183 Eh
Sum of electronic and thermal Free Energies -911.489062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 1.4102 -0.0119 1.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6693 -88.1430 -96.7031 0.0167 1.3503 0.0589

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