GENERAL INFO

Title: 000231415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.119809282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5072 1.0781 -1.0941 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2388 -92.7921 -103.2282 -2.5725 0.8648 2.1838

JOB |

Energies

Energy Value Units
SCF Done: -659.119857751 Eh
Zero-point correction 0.330468 Eh
Thermal correction to Energy 0.346885 Eh
Thermal correction to Enthalpy 0.347830 Eh
Thermal correction to Gibbs Free Energy 0.289297 Eh
Sum of electronic and zero-point Energies -658.789390 Eh
Sum of electronic and thermal Energies -658.772972 Eh
Sum of electronic and thermal Enthalpies -658.772028 Eh
Sum of electronic and thermal Free Energies -658.830560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3646 1.2556 1.0912 2.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2072 -92.2878 -103.2169 2.4752 0.9930 -2.1532

Report data Creative Commons License
This HTML file Creative Commons License