GENERAL INFO

Title: 000234453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O3
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: -966.435851213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0180 -3.2406 -1.1452 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6712 -128.8421 -132.1804 1.3150 13.8267 -3.5572

JOB |

Energies

Energy Value Units
SCF Done: -966.435840375 Eh
Zero-point correction 0.457694 Eh
Thermal correction to Energy 0.478547 Eh
Thermal correction to Enthalpy 0.479491 Eh
Thermal correction to Gibbs Free Energy 0.410229 Eh
Sum of electronic and zero-point Energies -965.978147 Eh
Sum of electronic and thermal Energies -965.957294 Eh
Sum of electronic and thermal Enthalpies -965.956350 Eh
Sum of electronic and thermal Free Energies -966.025611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0172 3.2271 1.1851 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2613 -128.7488 -132.2570 -1.3940 -13.8706 -3.5387

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