GENERAL INFO

Title: 000102847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
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: -502.116149204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1982 1.5992 -2.4813 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2595 -70.4447 -72.6033 5.5144 -3.0454 0.6013

JOB |

Energies

Energy Value Units
SCF Done: -502.116214614 Eh
Zero-point correction 0.218289 Eh
Thermal correction to Energy 0.230586 Eh
Thermal correction to Enthalpy 0.231530 Eh
Thermal correction to Gibbs Free Energy 0.178684 Eh
Sum of electronic and zero-point Energies -501.897926 Eh
Sum of electronic and thermal Energies -501.885629 Eh
Sum of electronic and thermal Enthalpies -501.884685 Eh
Sum of electronic and thermal Free Energies -501.937530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3814 1.6222 2.4447 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6536 -70.7612 -72.9754 -5.3631 -2.5885 -1.0130

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