GENERAL INFO

Title: 000194066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 3
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: -962.823438797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2038 3.8893 1.6460 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2166 -125.6554 -128.3707 -0.7620 6.3996 3.7231

JOB |

Energies

Energy Value Units
SCF Done: -962.823454732 Eh
Zero-point correction 0.387944 Eh
Thermal correction to Energy 0.408186 Eh
Thermal correction to Enthalpy 0.409130 Eh
Thermal correction to Gibbs Free Energy 0.340149 Eh
Sum of electronic and zero-point Energies -962.435511 Eh
Sum of electronic and thermal Energies -962.415269 Eh
Sum of electronic and thermal Enthalpies -962.414325 Eh
Sum of electronic and thermal Free Energies -962.483305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2647 3.9370 1.4783 4.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2049 -125.6220 -128.7809 -0.0227 6.4912 3.3404

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