GENERAL INFO

Title: 000139841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -537.984650691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5229 -4.4129 0.0346 4.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5346 -70.7441 -73.6569 -7.8427 0.0672 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -537.984651422 Eh
Zero-point correction 0.194415 Eh
Thermal correction to Energy 0.206394 Eh
Thermal correction to Enthalpy 0.207338 Eh
Thermal correction to Gibbs Free Energy 0.154807 Eh
Sum of electronic and zero-point Energies -537.790237 Eh
Sum of electronic and thermal Energies -537.778257 Eh
Sum of electronic and thermal Enthalpies -537.777313 Eh
Sum of electronic and thermal Free Energies -537.829844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4935 -4.4230 -0.0011 4.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7850 -71.0746 -73.6570 6.8365 0.0189 0.0127

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