GENERAL INFO

Title: 000292439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181111
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: -500.807867999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9495 0.5752 1.6593 1.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5695 -66.0898 -72.3053 -3.8214 -4.1356 -1.4248

JOB |

Energies

Energy Value Units
SCF Done: -500.807845265 Eh
Zero-point correction 0.197475 Eh
Thermal correction to Energy 0.207136 Eh
Thermal correction to Enthalpy 0.208080 Eh
Thermal correction to Gibbs Free Energy 0.163317 Eh
Sum of electronic and zero-point Energies -500.610371 Eh
Sum of electronic and thermal Energies -500.600709 Eh
Sum of electronic and thermal Enthalpies -500.599765 Eh
Sum of electronic and thermal Free Energies -500.644528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0806 0.6533 1.5463 1.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1735 -66.0637 -71.3595 -3.9314 -3.6043 -1.3326

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