GENERAL INFO

Title: 000296908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O
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: -386.700597525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8744 0.7407 1.5776 1.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4805 -55.2193 -53.3328 2.7468 6.8735 -2.5202

JOB |

Energies

Energy Value Units
SCF Done: -386.700648621 Eh
Zero-point correction 0.179873 Eh
Thermal correction to Energy 0.188463 Eh
Thermal correction to Enthalpy 0.189407 Eh
Thermal correction to Gibbs Free Energy 0.146893 Eh
Sum of electronic and zero-point Energies -386.520775 Eh
Sum of electronic and thermal Energies -386.512186 Eh
Sum of electronic and thermal Enthalpies -386.511242 Eh
Sum of electronic and thermal Free Energies -386.553756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 0.8028 1.5762 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0622 -55.5699 -53.3540 2.8251 6.6255 -3.0007

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