GENERAL INFO

Title: 000138910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71697
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: -386.695553267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5394 -0.2103 1.2703 2.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6220 -50.5024 -54.3559 -1.2710 -1.9155 -3.9509

JOB |

Energies

Energy Value Units
SCF Done: -386.695603006 Eh
Zero-point correction 0.182609 Eh
Thermal correction to Energy 0.189970 Eh
Thermal correction to Enthalpy 0.190914 Eh
Thermal correction to Gibbs Free Energy 0.151533 Eh
Sum of electronic and zero-point Energies -386.512994 Eh
Sum of electronic and thermal Energies -386.505633 Eh
Sum of electronic and thermal Enthalpies -386.504689 Eh
Sum of electronic and thermal Free Energies -386.544070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4882 0.4451 1.2713 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8403 -50.1504 -54.5593 -0.2886 2.4922 3.5409

Report data Creative Commons License
This HTML file Creative Commons License