GENERAL INFO

Title: 000007832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5802
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: -386.685679912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9429 -0.4998 1.9614 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7552 -53.6177 -54.3347 2.1846 -5.5311 0.6228

JOB |

Energies

Energy Value Units
SCF Done: -386.685682109 Eh
Zero-point correction 0.180099 Eh
Thermal correction to Energy 0.188733 Eh
Thermal correction to Enthalpy 0.189678 Eh
Thermal correction to Gibbs Free Energy 0.146549 Eh
Sum of electronic and zero-point Energies -386.505583 Eh
Sum of electronic and thermal Energies -386.496949 Eh
Sum of electronic and thermal Enthalpies -386.496005 Eh
Sum of electronic and thermal Free Energies -386.539133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9477 0.5445 -1.9471 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7861 -53.6914 -54.2365 -2.3498 5.4713 0.6925

Report data Creative Commons License
This HTML file Creative Commons License