GENERAL INFO

Title: 000072854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45473
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: -615.327212103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6222 0.9449 0.1177 3.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3676 -80.6877 -87.1947 -7.2097 -1.0349 0.8867

JOB |

Energies

Energy Value Units
SCF Done: -615.327219763 Eh
Zero-point correction 0.228094 Eh
Thermal correction to Energy 0.242188 Eh
Thermal correction to Enthalpy 0.243132 Eh
Thermal correction to Gibbs Free Energy 0.185999 Eh
Sum of electronic and zero-point Energies -615.099126 Eh
Sum of electronic and thermal Energies -615.085032 Eh
Sum of electronic and thermal Enthalpies -615.084088 Eh
Sum of electronic and thermal Free Energies -615.141221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6256 -0.9366 0.0038 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7174 -80.5956 -87.3135 7.4969 -0.0205 0.0006

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