GENERAL INFO

Title: 000155054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.628633558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1836 -1.3192 -1.5753 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0798 -56.2669 -64.0413 -10.8886 3.3293 -1.6296

JOB |

Energies

Energy Value Units
SCF Done: -534.628637452 Eh
Zero-point correction 0.144282 Eh
Thermal correction to Energy 0.153405 Eh
Thermal correction to Enthalpy 0.154350 Eh
Thermal correction to Gibbs Free Energy 0.110073 Eh
Sum of electronic and zero-point Energies -534.484355 Eh
Sum of electronic and thermal Energies -534.475232 Eh
Sum of electronic and thermal Enthalpies -534.474288 Eh
Sum of electronic and thermal Free Energies -534.518565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1423 1.3914 1.6472 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2684 -56.5370 -64.1180 11.3635 -2.7726 -1.2696

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