GENERAL INFO

Title: 000252741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158949
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: -621.060556511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5592 -0.8723 -1.2948 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1003 -88.7757 -97.9077 -1.2945 -1.6086 -2.2445

JOB |

Energies

Energy Value Units
SCF Done: -621.060553742 Eh
Zero-point correction 0.322906 Eh
Thermal correction to Energy 0.340794 Eh
Thermal correction to Enthalpy 0.341738 Eh
Thermal correction to Gibbs Free Energy 0.278319 Eh
Sum of electronic and zero-point Energies -620.737648 Eh
Sum of electronic and thermal Energies -620.719760 Eh
Sum of electronic and thermal Enthalpies -620.718816 Eh
Sum of electronic and thermal Free Energies -620.782234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 0.8589 1.2805 1.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0455 -88.9254 -97.9325 0.7584 1.2617 -2.4479

Report data Creative Commons License
This HTML file Creative Commons License