GENERAL INFO

Title: 000162280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100279
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: -576.061180771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1836 -2.1109 -0.5153 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4701 -75.0599 -80.6105 -7.3422 -2.2623 -1.9404

JOB |

Energies

Energy Value Units
SCF Done: -576.061160440 Eh
Zero-point correction 0.199393 Eh
Thermal correction to Energy 0.212456 Eh
Thermal correction to Enthalpy 0.213400 Eh
Thermal correction to Gibbs Free Energy 0.157909 Eh
Sum of electronic and zero-point Energies -575.861767 Eh
Sum of electronic and thermal Energies -575.848705 Eh
Sum of electronic and thermal Enthalpies -575.847761 Eh
Sum of electronic and thermal Free Energies -575.903252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1389 2.1594 0.2708 2.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8572 -75.2866 -80.0260 7.4852 1.7229 -2.3351

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