GENERAL INFO

Title: 000089399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58088
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: -615.309504666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 -0.2323 2.1429 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9140 -80.4518 -83.0930 -0.2413 -6.2523 -1.2697

JOB |

Energies

Energy Value Units
SCF Done: -615.309486750 Eh
Zero-point correction 0.227924 Eh
Thermal correction to Energy 0.242244 Eh
Thermal correction to Enthalpy 0.243189 Eh
Thermal correction to Gibbs Free Energy 0.183984 Eh
Sum of electronic and zero-point Energies -615.081562 Eh
Sum of electronic and thermal Energies -615.067242 Eh
Sum of electronic and thermal Enthalpies -615.066298 Eh
Sum of electronic and thermal Free Energies -615.125503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9333 1.9684 0.7813 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2209 -82.8815 -79.8871 -6.0617 -1.4006 0.6749

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