GENERAL INFO

Title: 000242998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148058
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: -386.715313682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9237 -0.4055 -0.2634 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1505 -49.7846 -55.0805 2.9542 1.3573 -0.6256

JOB |

Energies

Energy Value Units
SCF Done: -386.715299452 Eh
Zero-point correction 0.182648 Eh
Thermal correction to Energy 0.190516 Eh
Thermal correction to Enthalpy 0.191460 Eh
Thermal correction to Gibbs Free Energy 0.149330 Eh
Sum of electronic and zero-point Energies -386.532652 Eh
Sum of electronic and thermal Energies -386.524783 Eh
Sum of electronic and thermal Enthalpies -386.523839 Eh
Sum of electronic and thermal Free Energies -386.565970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9718 -0.0024 0.2122 1.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5899 -49.1418 -54.9838 0.0122 -0.9993 0.0019

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