GENERAL INFO

Title: 000187598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 2
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: -576.053350851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7558 0.3047 1.6701 3.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0130 -70.9679 -78.4001 0.8012 2.1752 -3.5261

JOB |

Energies

Energy Value Units
SCF Done: -576.053387496 Eh
Zero-point correction 0.201349 Eh
Thermal correction to Energy 0.213167 Eh
Thermal correction to Enthalpy 0.214111 Eh
Thermal correction to Gibbs Free Energy 0.163422 Eh
Sum of electronic and zero-point Energies -575.852039 Eh
Sum of electronic and thermal Energies -575.840220 Eh
Sum of electronic and thermal Enthalpies -575.839276 Eh
Sum of electronic and thermal Free Energies -575.889965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8287 0.1584 1.5651 3.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7230 -70.8859 -78.0366 0.2516 2.0186 -3.2597

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