GENERAL INFO

Title: 000089147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58268
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: -500.940730825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7705 -3.6952 -0.3040 3.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1778 -75.9785 -72.3795 5.8924 0.7502 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -500.940739060 Eh
Zero-point correction 0.198518 Eh
Thermal correction to Energy 0.209131 Eh
Thermal correction to Enthalpy 0.210075 Eh
Thermal correction to Gibbs Free Energy 0.161254 Eh
Sum of electronic and zero-point Energies -500.742221 Eh
Sum of electronic and thermal Energies -500.731609 Eh
Sum of electronic and thermal Enthalpies -500.730664 Eh
Sum of electronic and thermal Free Energies -500.779485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5783 -3.7390 -0.1654 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5948 -76.5058 -72.3667 4.9857 0.6597 0.2285

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