GENERAL INFO

Title: 000095595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60818
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: -540.153827468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9904 -1.8252 0.2666 6.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0925 -71.1137 -81.8623 10.3036 -1.3357 -0.6045

JOB |

Energies

Energy Value Units
SCF Done: -540.153824588 Eh
Zero-point correction 0.223241 Eh
Thermal correction to Energy 0.236430 Eh
Thermal correction to Enthalpy 0.237374 Eh
Thermal correction to Gibbs Free Energy 0.182759 Eh
Sum of electronic and zero-point Energies -539.930583 Eh
Sum of electronic and thermal Energies -539.917395 Eh
Sum of electronic and thermal Enthalpies -539.916451 Eh
Sum of electronic and thermal Free Energies -539.971066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9637 1.9281 -0.0103 6.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9082 -71.2529 -81.8777 -10.8018 0.0460 -0.0494

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