GENERAL INFO

Title: 000297249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.205380473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8028 -1.7644 0.0006 4.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8558 -74.1773 -85.7461 -3.7189 -1.9604 1.2539

JOB |

Energies

Energy Value Units
SCF Done: -651.205381637 Eh
Zero-point correction 0.204305 Eh
Thermal correction to Energy 0.218062 Eh
Thermal correction to Enthalpy 0.219006 Eh
Thermal correction to Gibbs Free Energy 0.163117 Eh
Sum of electronic and zero-point Energies -651.001077 Eh
Sum of electronic and thermal Energies -650.987320 Eh
Sum of electronic and thermal Enthalpies -650.986375 Eh
Sum of electronic and thermal Free Energies -651.042264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8187 -1.7208 0.1719 4.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6582 -74.6067 -85.4994 3.4707 -2.0882 -1.8476

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