GENERAL INFO

Title: 000225900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O
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: -816.104818510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2761 -1.6286 -0.9899 2.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0860 -125.8476 -122.4142 6.2854 8.1253 -2.0345

JOB |

Energies

Energy Value Units
SCF Done: -816.104782592 Eh
Zero-point correction 0.448445 Eh
Thermal correction to Energy 0.467351 Eh
Thermal correction to Enthalpy 0.468295 Eh
Thermal correction to Gibbs Free Energy 0.403940 Eh
Sum of electronic and zero-point Energies -815.656337 Eh
Sum of electronic and thermal Energies -815.637432 Eh
Sum of electronic and thermal Enthalpies -815.636488 Eh
Sum of electronic and thermal Free Energies -815.700842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2935 1.6096 0.9984 2.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0739 -125.7279 -122.5164 -6.1215 -8.1750 -2.0233

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