GENERAL INFO

Title: 000068258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.875520717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7129 -0.2159 0.0280 0.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1776 -63.2782 -68.6824 -3.5589 0.2651 -0.2097

JOB |

Energies

Energy Value Units
SCF Done: -462.875548490 Eh
Zero-point correction 0.193946 Eh
Thermal correction to Energy 0.203237 Eh
Thermal correction to Enthalpy 0.204181 Eh
Thermal correction to Gibbs Free Energy 0.159910 Eh
Sum of electronic and zero-point Energies -462.681603 Eh
Sum of electronic and thermal Energies -462.672311 Eh
Sum of electronic and thermal Enthalpies -462.671367 Eh
Sum of electronic and thermal Free Energies -462.715639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7055 0.2383 0.0294 0.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8738 -63.4697 -68.6861 -3.2229 -0.1972 0.1652

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