GENERAL INFO

Title: 000228673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142201
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: -966.421077668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4999 -0.7844 -2.1887 2.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9368 -124.1479 -137.4554 1.0326 -7.3204 4.8646

JOB |

Energies

Energy Value Units
SCF Done: -966.421059649 Eh
Zero-point correction 0.448076 Eh
Thermal correction to Energy 0.473856 Eh
Thermal correction to Enthalpy 0.474800 Eh
Thermal correction to Gibbs Free Energy 0.389427 Eh
Sum of electronic and zero-point Energies -965.972984 Eh
Sum of electronic and thermal Energies -965.947204 Eh
Sum of electronic and thermal Enthalpies -965.946260 Eh
Sum of electronic and thermal Free Energies -966.031633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2427 1.0723 2.2278 2.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4365 -123.2632 -139.9518 0.3765 6.9220 3.0641

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