GENERAL INFO

Title: 000087136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57119
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: -616.542034749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8331 0.1603 0.0223 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1333 -73.4659 -86.6167 3.7886 -0.0280 0.0588

JOB |

Energies

Energy Value Units
SCF Done: -616.542042769 Eh
Zero-point correction 0.249705 Eh
Thermal correction to Energy 0.264598 Eh
Thermal correction to Enthalpy 0.265542 Eh
Thermal correction to Gibbs Free Energy 0.207811 Eh
Sum of electronic and zero-point Energies -616.292337 Eh
Sum of electronic and thermal Energies -616.277445 Eh
Sum of electronic and thermal Enthalpies -616.276501 Eh
Sum of electronic and thermal Free Energies -616.334231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8294 0.2164 0.0003 2.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7408 -73.3055 -86.6166 3.5606 -0.0018 0.0016

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