GENERAL INFO

Title: 000091226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 2
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: -697.416204904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9640 1.6172 -0.3015 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6499 -103.2716 -98.0972 -6.8181 1.4093 1.3615

JOB |

Energies

Energy Value Units
SCF Done: -697.416253874 Eh
Zero-point correction 0.351751 Eh
Thermal correction to Energy 0.369561 Eh
Thermal correction to Enthalpy 0.370506 Eh
Thermal correction to Gibbs Free Energy 0.305335 Eh
Sum of electronic and zero-point Energies -697.064503 Eh
Sum of electronic and thermal Energies -697.046692 Eh
Sum of electronic and thermal Enthalpies -697.045748 Eh
Sum of electronic and thermal Free Energies -697.110919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9344 0.5251 -1.5770 1.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4199 -98.2634 -103.5103 -1.9775 6.5458 1.6805

Report data Creative Commons License
This HTML file Creative Commons License