GENERAL INFO

Title: 000042949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29577
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: -616.535886801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9100 -0.5505 1.1181 1.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4584 -80.1373 -83.5273 -1.1995 1.9178 6.0330

JOB |

Energies

Energy Value Units
SCF Done: -616.535842045 Eh
Zero-point correction 0.250433 Eh
Thermal correction to Energy 0.265306 Eh
Thermal correction to Enthalpy 0.266250 Eh
Thermal correction to Gibbs Free Energy 0.204981 Eh
Sum of electronic and zero-point Energies -616.285409 Eh
Sum of electronic and thermal Energies -616.270536 Eh
Sum of electronic and thermal Enthalpies -616.269592 Eh
Sum of electronic and thermal Free Energies -616.330861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9080 -0.6125 1.0870 1.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3036 -80.6186 -83.0698 -1.3304 1.6473 6.1665

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