GENERAL INFO

Title: 000103295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83785
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: -621.068494207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7149 0.9031 0.5015 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4547 -85.1469 -94.4576 -1.7165 -1.4329 6.0235

JOB |

Energies

Energy Value Units
SCF Done: -621.068488918 Eh
Zero-point correction 0.323888 Eh
Thermal correction to Energy 0.340897 Eh
Thermal correction to Enthalpy 0.341842 Eh
Thermal correction to Gibbs Free Energy 0.279165 Eh
Sum of electronic and zero-point Energies -620.744601 Eh
Sum of electronic and thermal Energies -620.727592 Eh
Sum of electronic and thermal Enthalpies -620.726647 Eh
Sum of electronic and thermal Free Energies -620.789324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7405 -0.9023 0.4642 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5700 -84.7942 -94.6037 -1.4109 1.4724 -5.9268

Report data Creative Commons License
This HTML file Creative Commons License