GENERAL INFO

Title: 000111012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88702
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: -386.726356301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 -2.7069 -1.1660 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3557 -55.6240 -54.9736 -5.9310 -4.3590 -3.5277

JOB |

Energies

Energy Value Units
SCF Done: -386.726387122 Eh
Zero-point correction 0.179176 Eh
Thermal correction to Energy 0.188399 Eh
Thermal correction to Enthalpy 0.189343 Eh
Thermal correction to Gibbs Free Energy 0.144871 Eh
Sum of electronic and zero-point Energies -386.547211 Eh
Sum of electronic and thermal Energies -386.537988 Eh
Sum of electronic and thermal Enthalpies -386.537044 Eh
Sum of electronic and thermal Free Energies -386.581516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0767 2.4471 1.6462 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2538 -54.3437 -56.4519 4.9986 5.3811 -3.5005

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