GENERAL INFO

Title: 000041963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.894577683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0185 1.2571 -0.0016 2.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1726 -69.3411 -72.5093 -0.1454 -0.3244 -1.2144

JOB |

Energies

Energy Value Units
SCF Done: -500.894601861 Eh
Zero-point correction 0.197481 Eh
Thermal correction to Energy 0.207929 Eh
Thermal correction to Enthalpy 0.208874 Eh
Thermal correction to Gibbs Free Energy 0.161011 Eh
Sum of electronic and zero-point Energies -500.697121 Eh
Sum of electronic and thermal Energies -500.686672 Eh
Sum of electronic and thermal Enthalpies -500.685728 Eh
Sum of electronic and thermal Free Energies -500.733591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0781 -1.1270 0.2559 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5300 -68.9622 -72.8567 -0.6663 0.3873 0.4135

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