GENERAL INFO

Title: 000179134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.469126894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1571 -0.4531 0.8944 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3100 -80.1399 -87.3460 -2.0965 3.2836 3.5103

JOB |

Energies

Energy Value Units
SCF Done: -616.469134234 Eh
Zero-point correction 0.249517 Eh
Thermal correction to Energy 0.264282 Eh
Thermal correction to Enthalpy 0.265226 Eh
Thermal correction to Gibbs Free Energy 0.206434 Eh
Sum of electronic and zero-point Energies -616.219617 Eh
Sum of electronic and thermal Energies -616.204852 Eh
Sum of electronic and thermal Enthalpies -616.203908 Eh
Sum of electronic and thermal Free Energies -616.262701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -0.5607 0.9098 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2803 -80.4179 -87.3330 -2.0382 3.1268 3.7963

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