GENERAL INFO

Title: 000013245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.953119298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0094 2.6682 0.1205 4.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3306 -71.0063 -79.6285 2.0739 0.1033 0.3073

JOB |

Energies

Energy Value Units
SCF Done: -611.953112347 Eh
Zero-point correction 0.176709 Eh
Thermal correction to Energy 0.188978 Eh
Thermal correction to Enthalpy 0.189922 Eh
Thermal correction to Gibbs Free Energy 0.137285 Eh
Sum of electronic and zero-point Energies -611.776403 Eh
Sum of electronic and thermal Energies -611.764134 Eh
Sum of electronic and thermal Enthalpies -611.763190 Eh
Sum of electronic and thermal Free Energies -611.815827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0555 -2.6003 0.0039 4.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1516 -71.3820 -79.6392 -1.8174 0.0227 0.0108

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