GENERAL INFO

Title: 000178362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104648
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: -576.039389557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8247 -1.6272 2.2602 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2075 -71.0323 -82.0457 -1.5455 5.8532 -1.3175

JOB |

Energies

Energy Value Units
SCF Done: -576.039390621 Eh
Zero-point correction 0.199206 Eh
Thermal correction to Energy 0.211584 Eh
Thermal correction to Enthalpy 0.212528 Eh
Thermal correction to Gibbs Free Energy 0.160635 Eh
Sum of electronic and zero-point Energies -575.840185 Eh
Sum of electronic and thermal Energies -575.827807 Eh
Sum of electronic and thermal Enthalpies -575.826862 Eh
Sum of electronic and thermal Free Energies -575.878755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8218 1.6152 -2.2697 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9715 -71.0894 -82.6458 1.7469 -5.3659 -1.1481

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