GENERAL INFO

Title: 000074379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.347001002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9640 0.5045 0.2042 4.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1726 -82.9676 -85.7456 4.3326 0.9944 0.2976

JOB |

Energies

Energy Value Units
SCF Done: -652.346971011 Eh
Zero-point correction 0.224564 Eh
Thermal correction to Energy 0.238966 Eh
Thermal correction to Enthalpy 0.239910 Eh
Thermal correction to Gibbs Free Energy 0.183179 Eh
Sum of electronic and zero-point Energies -652.122407 Eh
Sum of electronic and thermal Energies -652.108005 Eh
Sum of electronic and thermal Enthalpies -652.107061 Eh
Sum of electronic and thermal Free Energies -652.163792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9802 -0.3708 -0.0060 4.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7593 -82.5922 -85.7560 -3.7443 -0.0749 -0.0572

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