GENERAL INFO

Title: 000250784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O3
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: -965.202611286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1802 -1.9653 2.0448 4.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4349 -120.8458 -133.1998 -0.1554 12.2733 3.6942

JOB |

Energies

Energy Value Units
SCF Done: -965.202596328 Eh
Zero-point correction 0.433141 Eh
Thermal correction to Energy 0.454011 Eh
Thermal correction to Enthalpy 0.454956 Eh
Thermal correction to Gibbs Free Energy 0.386357 Eh
Sum of electronic and zero-point Energies -964.769455 Eh
Sum of electronic and thermal Energies -964.748585 Eh
Sum of electronic and thermal Enthalpies -964.747641 Eh
Sum of electronic and thermal Free Energies -964.816240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1807 -1.9809 2.0289 4.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0119 -121.0067 -133.1973 -0.5667 12.4325 3.8764

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