GENERAL INFO

Title: 000232538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139056
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: -386.640843737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3688 1.0660 -1.6431 2.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9735 -50.5738 -57.2793 3.1349 3.2819 1.4461

JOB |

Energies

Energy Value Units
SCF Done: -386.640859949 Eh
Zero-point correction 0.175851 Eh
Thermal correction to Energy 0.186108 Eh
Thermal correction to Enthalpy 0.187052 Eh
Thermal correction to Gibbs Free Energy 0.140962 Eh
Sum of electronic and zero-point Energies -386.465009 Eh
Sum of electronic and thermal Energies -386.454752 Eh
Sum of electronic and thermal Enthalpies -386.453808 Eh
Sum of electronic and thermal Free Energies -386.499898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3194 1.1804 -1.6048 2.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5172 -50.5047 -57.0760 2.6594 3.3534 1.9198

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