GENERAL INFO

Title: 000089676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -736.438219239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7514 -3.0227 -1.3418 3.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5857 -115.7084 -111.8951 -10.8036 -4.5602 -4.0129

JOB |

Energies

Energy Value Units
SCF Done: -736.438251139 Eh
Zero-point correction 0.364406 Eh
Thermal correction to Energy 0.383395 Eh
Thermal correction to Enthalpy 0.384339 Eh
Thermal correction to Gibbs Free Energy 0.318412 Eh
Sum of electronic and zero-point Energies -736.073846 Eh
Sum of electronic and thermal Energies -736.054857 Eh
Sum of electronic and thermal Enthalpies -736.053912 Eh
Sum of electronic and thermal Free Energies -736.119839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7120 3.0354 -1.3640 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5255 -115.5969 -112.3280 -10.9376 4.0260 4.6560

Report data Creative Commons License
This HTML file Creative Commons License