GENERAL INFO

Title: 000095381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61021
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: -615.308198925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2873 1.3212 1.1564 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6903 -75.5065 -85.5780 -10.9948 -7.0894 -1.5503

JOB |

Energies

Energy Value Units
SCF Done: -615.308183417 Eh
Zero-point correction 0.228035 Eh
Thermal correction to Energy 0.242139 Eh
Thermal correction to Enthalpy 0.243084 Eh
Thermal correction to Gibbs Free Energy 0.184056 Eh
Sum of electronic and zero-point Energies -615.080148 Eh
Sum of electronic and thermal Energies -615.066044 Eh
Sum of electronic and thermal Enthalpies -615.065100 Eh
Sum of electronic and thermal Free Energies -615.124128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 1.3399 1.1090 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4314 -76.6617 -85.7477 -10.8226 -6.2447 -2.3963

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