GENERAL INFO

Title: 000083619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55300
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: -540.195777173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3483 3.9676 0.3397 4.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9432 -80.9814 -78.5441 8.2912 0.5403 -0.1339

JOB |

Energies

Energy Value Units
SCF Done: -540.195811133 Eh
Zero-point correction 0.225734 Eh
Thermal correction to Energy 0.238060 Eh
Thermal correction to Enthalpy 0.239004 Eh
Thermal correction to Gibbs Free Energy 0.185421 Eh
Sum of electronic and zero-point Energies -539.970077 Eh
Sum of electronic and thermal Energies -539.957751 Eh
Sum of electronic and thermal Enthalpies -539.956807 Eh
Sum of electronic and thermal Free Energies -540.010391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 4.0506 0.2561 4.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9313 -82.3017 -78.5210 7.5530 0.4600 0.0360

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