GENERAL INFO

Title: 000145480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.299575663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5388 0.6310 2.3061 6.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7838 -83.4799 -80.9764 -0.9496 -8.1306 -0.6154

JOB |

Energies

Energy Value Units
SCF Done: -615.299582738 Eh
Zero-point correction 0.229804 Eh
Thermal correction to Energy 0.241888 Eh
Thermal correction to Enthalpy 0.242832 Eh
Thermal correction to Gibbs Free Energy 0.192071 Eh
Sum of electronic and zero-point Energies -615.069779 Eh
Sum of electronic and thermal Energies -615.057695 Eh
Sum of electronic and thermal Enthalpies -615.056750 Eh
Sum of electronic and thermal Free Energies -615.107512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6631 1.8656 -0.9207 6.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9494 -80.5097 -83.2182 -7.4404 2.9930 -0.7170

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