GENERAL INFO

Title: 000082755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52086
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: -535.836913988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4285 -3.0159 -1.0398 3.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9276 -60.6857 -70.1331 5.4214 -10.7484 -4.8896

JOB |

Energies

Energy Value Units
SCF Done: -535.836921083 Eh
Zero-point correction 0.165271 Eh
Thermal correction to Energy 0.176287 Eh
Thermal correction to Enthalpy 0.177232 Eh
Thermal correction to Gibbs Free Energy 0.127940 Eh
Sum of electronic and zero-point Energies -535.671650 Eh
Sum of electronic and thermal Energies -535.660634 Eh
Sum of electronic and thermal Enthalpies -535.659689 Eh
Sum of electronic and thermal Free Energies -535.708981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4676 -3.0098 1.0409 3.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5286 -60.6779 -70.2686 -5.4654 -10.6031 4.5990

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