GENERAL INFO

Title: 000006525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3580
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: -386.680305095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6182 -1.0755 -1.2219 1.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1006 -55.6769 -54.0711 -3.2991 -3.1515 -2.3887

JOB |

Energies

Energy Value Units
SCF Done: -386.680243241 Eh
Zero-point correction 0.178948 Eh
Thermal correction to Energy 0.188136 Eh
Thermal correction to Enthalpy 0.189080 Eh
Thermal correction to Gibbs Free Energy 0.145718 Eh
Sum of electronic and zero-point Energies -386.501295 Eh
Sum of electronic and thermal Energies -386.492108 Eh
Sum of electronic and thermal Enthalpies -386.491163 Eh
Sum of electronic and thermal Free Energies -386.534525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6749 1.1288 1.1412 1.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5967 -55.4386 -53.8585 3.8133 3.0837 -2.0620

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