GENERAL INFO

Title: 000087994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56793
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: -616.532657224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4629 -2.3834 -0.0561 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6893 -86.9362 -85.9910 0.7832 -0.1941 -0.4172

JOB |

Energies

Energy Value Units
SCF Done: -616.532639366 Eh
Zero-point correction 0.250367 Eh
Thermal correction to Energy 0.265641 Eh
Thermal correction to Enthalpy 0.266585 Eh
Thermal correction to Gibbs Free Energy 0.203866 Eh
Sum of electronic and zero-point Energies -616.282272 Eh
Sum of electronic and thermal Energies -616.266999 Eh
Sum of electronic and thermal Enthalpies -616.266055 Eh
Sum of electronic and thermal Free Energies -616.328773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4559 -2.3842 0.0740 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5310 -87.1857 -85.9589 1.2501 -0.1902 -0.1926

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