GENERAL INFO

Title: 000079814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51039
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: -616.510510678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6794 -3.5535 0.1003 5.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4020 -79.6036 -85.9911 8.0847 -0.5574 -0.5244

JOB |

Energies

Energy Value Units
SCF Done: -616.510481882 Eh
Zero-point correction 0.250300 Eh
Thermal correction to Energy 0.265251 Eh
Thermal correction to Enthalpy 0.266195 Eh
Thermal correction to Gibbs Free Energy 0.206722 Eh
Sum of electronic and zero-point Energies -616.260182 Eh
Sum of electronic and thermal Energies -616.245231 Eh
Sum of electronic and thermal Enthalpies -616.244287 Eh
Sum of electronic and thermal Free Energies -616.303760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6646 3.5741 0.0091 5.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6804 -79.9707 -86.0391 -8.9050 -0.0936 0.0326

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