GENERAL INFO

Title: 000229002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.045385018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7253 -1.3534 1.7623 3.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9342 -91.9389 -95.3428 -6.3464 8.3640 4.1245

JOB |

Energies

Energy Value Units
SCF Done: -621.045237896 Eh
Zero-point correction 0.325731 Eh
Thermal correction to Energy 0.340543 Eh
Thermal correction to Enthalpy 0.341488 Eh
Thermal correction to Gibbs Free Energy 0.285254 Eh
Sum of electronic and zero-point Energies -620.719507 Eh
Sum of electronic and thermal Energies -620.704694 Eh
Sum of electronic and thermal Enthalpies -620.703750 Eh
Sum of electronic and thermal Free Energies -620.759983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7863 1.0526 1.8682 3.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0923 -90.7594 -96.1225 -4.9885 -8.9854 -3.2962

Report data Creative Commons License
This HTML file Creative Commons License