GENERAL INFO

Title: 000250207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.069963655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9574 -2.7387 0.5990 5.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5822 -126.6810 -128.8560 7.2002 -17.9281 1.4502

JOB |

Energies

Energy Value Units
SCF Done: -890.069953786 Eh
Zero-point correction 0.428259 Eh
Thermal correction to Energy 0.448255 Eh
Thermal correction to Enthalpy 0.449199 Eh
Thermal correction to Gibbs Free Energy 0.382123 Eh
Sum of electronic and zero-point Energies -889.641695 Eh
Sum of electronic and thermal Energies -889.621699 Eh
Sum of electronic and thermal Enthalpies -889.620754 Eh
Sum of electronic and thermal Free Energies -889.687831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9637 2.7348 0.5630 5.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6394 -126.5997 -128.9470 7.6971 18.0094 -1.4902

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