GENERAL INFO

Title: 000260034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159798
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: -386.740802279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 -1.3863 0.6085 2.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1440 -53.2807 -53.5052 -4.2543 0.7743 0.8508

JOB |

Energies

Energy Value Units
SCF Done: -386.740753754 Eh
Zero-point correction 0.184708 Eh
Thermal correction to Energy 0.191320 Eh
Thermal correction to Enthalpy 0.192265 Eh
Thermal correction to Gibbs Free Energy 0.153969 Eh
Sum of electronic and zero-point Energies -386.556046 Eh
Sum of electronic and thermal Energies -386.549433 Eh
Sum of electronic and thermal Enthalpies -386.548489 Eh
Sum of electronic and thermal Free Energies -386.586785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6962 -1.4600 0.6656 2.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6379 -53.7254 -53.5668 -4.4755 0.8866 0.8971

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