GENERAL INFO

Title: 000007170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -651.219660458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1021 -0.7985 -1.5973 1.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2678 -82.7725 -85.3657 -2.1333 0.4361 -5.8873

JOB |

Energies

Energy Value Units
SCF Done: -651.219674189 Eh
Zero-point correction 0.205045 Eh
Thermal correction to Energy 0.218661 Eh
Thermal correction to Enthalpy 0.219605 Eh
Thermal correction to Gibbs Free Energy 0.162366 Eh
Sum of electronic and zero-point Energies -651.014629 Eh
Sum of electronic and thermal Energies -651.001013 Eh
Sum of electronic and thermal Enthalpies -651.000069 Eh
Sum of electronic and thermal Free Energies -651.057308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 -1.7265 -0.4642 1.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9798 -90.6670 -78.0189 0.7375 0.4508 -0.1168

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