GENERAL INFO

Title: 000089773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57838
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: -538.027183093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7222 1.4694 -0.1667 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3538 -72.0912 -73.0549 4.8542 -1.8125 -0.5893

JOB |

Energies

Energy Value Units
SCF Done: -538.027142211 Eh
Zero-point correction 0.193163 Eh
Thermal correction to Energy 0.205775 Eh
Thermal correction to Enthalpy 0.206719 Eh
Thermal correction to Gibbs Free Energy 0.153362 Eh
Sum of electronic and zero-point Energies -537.833980 Eh
Sum of electronic and thermal Energies -537.821367 Eh
Sum of electronic and thermal Enthalpies -537.820423 Eh
Sum of electronic and thermal Free Energies -537.873780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8404 -1.4149 0.0256 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1490 -70.6805 -73.2733 6.1253 -0.0616 -0.0158

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