GENERAL INFO

Title: 000061071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.033113388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7331 -0.1611 -2.7813 3.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2258 -91.5990 -95.0863 1.2038 10.9553 0.2427

JOB |

Energies

Energy Value Units
SCF Done: -621.033066018 Eh
Zero-point correction 0.321949 Eh
Thermal correction to Energy 0.339409 Eh
Thermal correction to Enthalpy 0.340353 Eh
Thermal correction to Gibbs Free Energy 0.276172 Eh
Sum of electronic and zero-point Energies -620.711117 Eh
Sum of electronic and thermal Energies -620.693657 Eh
Sum of electronic and thermal Enthalpies -620.692713 Eh
Sum of electronic and thermal Free Energies -620.756894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7417 0.3422 -2.7600 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1826 -91.6600 -95.0981 1.5993 -10.8939 0.1321

Report data Creative Commons License
This HTML file Creative Commons License