GENERAL INFO

Title: 000093453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -539.962574629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4752 -1.8046 0.0435 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9522 -73.4057 -78.1866 12.0418 -0.1027 -0.1103

JOB |

Energies

Energy Value Units
SCF Done: -539.962582844 Eh
Zero-point correction 0.218230 Eh
Thermal correction to Energy 0.234279 Eh
Thermal correction to Enthalpy 0.235223 Eh
Thermal correction to Gibbs Free Energy 0.171179 Eh
Sum of electronic and zero-point Energies -539.744353 Eh
Sum of electronic and thermal Energies -539.728304 Eh
Sum of electronic and thermal Enthalpies -539.727360 Eh
Sum of electronic and thermal Free Energies -539.791404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5013 1.7976 -0.0394 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9205 -73.9717 -78.1872 -11.4167 0.0629 -0.0911

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