GENERAL INFO

Title: 000136894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69220
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: -386.741340983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1684 -3.5924 0.2991 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9952 -62.9829 -54.4861 0.4683 -0.2492 0.7081

JOB |

Energies

Energy Value Units
SCF Done: -386.741374625 Eh
Zero-point correction 0.180139 Eh
Thermal correction to Energy 0.189361 Eh
Thermal correction to Enthalpy 0.190305 Eh
Thermal correction to Gibbs Free Energy 0.145554 Eh
Sum of electronic and zero-point Energies -386.561236 Eh
Sum of electronic and thermal Energies -386.552014 Eh
Sum of electronic and thermal Enthalpies -386.551070 Eh
Sum of electronic and thermal Free Energies -386.595821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1010 -3.6006 0.2190 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0181 -63.4031 -54.5059 -0.7475 -0.1274 0.8962

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