GENERAL INFO

Title: 000081647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -814.947441365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9871 -0.1204 0.0524 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0889 -118.6900 -125.0509 -3.2228 -0.9307 1.4083

JOB |

Energies

Energy Value Units
SCF Done: -814.947407702 Eh
Zero-point correction 0.424879 Eh
Thermal correction to Energy 0.444767 Eh
Thermal correction to Enthalpy 0.445712 Eh
Thermal correction to Gibbs Free Energy 0.374647 Eh
Sum of electronic and zero-point Energies -814.522529 Eh
Sum of electronic and thermal Energies -814.502640 Eh
Sum of electronic and thermal Enthalpies -814.501696 Eh
Sum of electronic and thermal Free Energies -814.572761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9867 0.1256 0.0429 1.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1091 -118.9521 -124.7925 -3.1092 1.1660 -1.8864

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