GENERAL INFO

Title: 000086886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -578.205183151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2192 -3.3110 0.3162 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7539 -79.7779 -88.6833 14.8692 -0.8133 0.7057

JOB |

Energies

Energy Value Units
SCF Done: -578.205191057 Eh
Zero-point correction 0.228154 Eh
Thermal correction to Energy 0.242346 Eh
Thermal correction to Enthalpy 0.243290 Eh
Thermal correction to Gibbs Free Energy 0.185090 Eh
Sum of electronic and zero-point Energies -577.977037 Eh
Sum of electronic and thermal Energies -577.962845 Eh
Sum of electronic and thermal Enthalpies -577.961901 Eh
Sum of electronic and thermal Free Energies -578.020101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2221 3.3239 0.0418 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1395 -79.9847 -88.5490 14.4893 0.3103 -0.2036

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