GENERAL INFO

Title: 000011982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3
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: -535.829822265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 -3.3247 0.0043 3.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8131 -69.5731 -65.6963 -3.2290 0.0179 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -535.829821448 Eh
Zero-point correction 0.165032 Eh
Thermal correction to Energy 0.176273 Eh
Thermal correction to Enthalpy 0.177217 Eh
Thermal correction to Gibbs Free Energy 0.125280 Eh
Sum of electronic and zero-point Energies -535.664790 Eh
Sum of electronic and thermal Energies -535.653549 Eh
Sum of electronic and thermal Enthalpies -535.652604 Eh
Sum of electronic and thermal Free Energies -535.704542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1320 -3.3240 0.0005 3.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9007 -69.5220 -65.6963 3.9679 0.0029 -0.0013

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