GENERAL INFO

Title: 000144286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77329
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: -386.726726611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3737 -1.2854 -0.3085 1.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0506 -54.4174 -52.9530 4.3778 2.3815 0.5768

JOB |

Energies

Energy Value Units
SCF Done: -386.726695332 Eh
Zero-point correction 0.182157 Eh
Thermal correction to Energy 0.189864 Eh
Thermal correction to Enthalpy 0.190808 Eh
Thermal correction to Gibbs Free Energy 0.150750 Eh
Sum of electronic and zero-point Energies -386.544538 Eh
Sum of electronic and thermal Energies -386.536831 Eh
Sum of electronic and thermal Enthalpies -386.535887 Eh
Sum of electronic and thermal Free Energies -386.575945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3547 -1.3149 0.2655 1.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8186 -54.4867 -53.0569 -4.4980 2.1560 -0.6026

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