GENERAL INFO

Title: 000062121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.698895557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9682 2.3896 0.9564 4.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8261 -53.9875 -50.7788 -7.9615 -2.3958 -1.0781

JOB |

Energies

Energy Value Units
SCF Done: -386.698918423 Eh
Zero-point correction 0.175908 Eh
Thermal correction to Energy 0.186771 Eh
Thermal correction to Enthalpy 0.187715 Eh
Thermal correction to Gibbs Free Energy 0.137946 Eh
Sum of electronic and zero-point Energies -386.523011 Eh
Sum of electronic and thermal Energies -386.512147 Eh
Sum of electronic and thermal Enthalpies -386.511203 Eh
Sum of electronic and thermal Free Energies -386.560972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8021 2.6281 1.0038 4.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9742 -55.0128 -50.8495 -9.1832 -2.6206 -1.3403

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