GENERAL INFO

Title: 000182200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118321
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: -576.052047747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9198 1.3926 0.2625 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0148 -75.2803 -78.1363 -2.9994 -0.8839 1.4262

JOB |

Energies

Energy Value Units
SCF Done: -576.052036523 Eh
Zero-point correction 0.199878 Eh
Thermal correction to Energy 0.212875 Eh
Thermal correction to Enthalpy 0.213820 Eh
Thermal correction to Gibbs Free Energy 0.157195 Eh
Sum of electronic and zero-point Energies -575.852158 Eh
Sum of electronic and thermal Energies -575.839161 Eh
Sum of electronic and thermal Enthalpies -575.838217 Eh
Sum of electronic and thermal Free Energies -575.894842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9114 -1.4226 -0.0122 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4474 -74.7583 -78.5437 2.9218 0.4162 0.8821

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