GENERAL INFO

Title: 000289451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.252965470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6464 4.4924 -1.6731 6.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6263 -136.8834 -132.2002 29.2964 -10.8672 2.8104

JOB |

Energies

Energy Value Units
SCF Done: -891.252925919 Eh
Zero-point correction 0.446274 Eh
Thermal correction to Energy 0.470680 Eh
Thermal correction to Enthalpy 0.471624 Eh
Thermal correction to Gibbs Free Energy 0.388194 Eh
Sum of electronic and zero-point Energies -890.806652 Eh
Sum of electronic and thermal Energies -890.782246 Eh
Sum of electronic and thermal Enthalpies -890.781302 Eh
Sum of electronic and thermal Free Energies -890.864732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7100 -4.7443 0.0196 6.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9191 -137.1031 -130.9414 -32.5002 -0.0806 0.1132

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