GENERAL INFO

Title: 000081357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50027
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: -500.939339884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6624 3.4848 0.2621 4.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9396 -68.8720 -72.4128 8.5824 0.5350 0.3785

JOB |

Energies

Energy Value Units
SCF Done: -500.939348695 Eh
Zero-point correction 0.198927 Eh
Thermal correction to Energy 0.209230 Eh
Thermal correction to Enthalpy 0.210175 Eh
Thermal correction to Gibbs Free Energy 0.163262 Eh
Sum of electronic and zero-point Energies -500.740422 Eh
Sum of electronic and thermal Energies -500.730118 Eh
Sum of electronic and thermal Enthalpies -500.729174 Eh
Sum of electronic and thermal Free Energies -500.776086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8131 -3.3688 0.1959 4.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6260 -68.6698 -72.4002 8.6462 -0.4376 -0.5178

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