GENERAL INFO

Title: 000220094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128397
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: -500.944035569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7762 0.9631 0.0010 3.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9625 -61.1393 -71.9917 0.5736 -0.0014 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -500.944054400 Eh
Zero-point correction 0.196767 Eh
Thermal correction to Energy 0.208068 Eh
Thermal correction to Enthalpy 0.209012 Eh
Thermal correction to Gibbs Free Energy 0.159544 Eh
Sum of electronic and zero-point Energies -500.747288 Eh
Sum of electronic and thermal Energies -500.735987 Eh
Sum of electronic and thermal Enthalpies -500.735042 Eh
Sum of electronic and thermal Free Energies -500.784511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8854 -0.3048 0.0010 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2909 -61.8344 -71.9926 3.2761 0.0002 -0.0010

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