GENERAL INFO

Title: 000296651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O
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: -500.903425778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6971 1.9234 0.3733 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4234 -71.1630 -71.5941 -3.8062 -0.9218 0.9099

JOB |

Energies

Energy Value Units
SCF Done: -500.903424328 Eh
Zero-point correction 0.198333 Eh
Thermal correction to Energy 0.208779 Eh
Thermal correction to Enthalpy 0.209723 Eh
Thermal correction to Gibbs Free Energy 0.161872 Eh
Sum of electronic and zero-point Energies -500.705091 Eh
Sum of electronic and thermal Energies -500.694646 Eh
Sum of electronic and thermal Enthalpies -500.693702 Eh
Sum of electronic and thermal Free Energies -500.741552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6885 -1.9368 -0.3154 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5499 -70.8071 -71.6278 3.7839 0.8215 0.9852

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