GENERAL INFO

Title: 000013234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.271137936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9442 1.4993 0.1235 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4321 -82.9573 -72.7815 2.5873 0.6149 2.1205

JOB |

Energies

Energy Value Units
SCF Done: -577.271187028 Eh
Zero-point correction 0.223055 Eh
Thermal correction to Energy 0.236022 Eh
Thermal correction to Enthalpy 0.236966 Eh
Thermal correction to Gibbs Free Energy 0.183245 Eh
Sum of electronic and zero-point Energies -577.048132 Eh
Sum of electronic and thermal Energies -577.035165 Eh
Sum of electronic and thermal Enthalpies -577.034221 Eh
Sum of electronic and thermal Free Energies -577.087942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9128 1.5188 -0.1181 1.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5809 -82.3625 -73.6324 2.5702 0.3382 3.6139

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