GENERAL INFO

Title: 000134586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -688.075207829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7854 -5.2889 -0.9632 6.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4654 -90.9478 -88.1894 3.4002 4.1275 1.8905

JOB |

Energies

Energy Value Units
SCF Done: -688.075202074 Eh
Zero-point correction 0.191745 Eh
Thermal correction to Energy 0.203210 Eh
Thermal correction to Enthalpy 0.204154 Eh
Thermal correction to Gibbs Free Energy 0.154309 Eh
Sum of electronic and zero-point Energies -687.883457 Eh
Sum of electronic and thermal Energies -687.871992 Eh
Sum of electronic and thermal Enthalpies -687.871048 Eh
Sum of electronic and thermal Free Energies -687.920893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6802 -5.3408 0.9758 6.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7963 -91.3549 -88.2443 -2.8109 4.0687 -1.7222

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