GENERAL INFO

Title: 000226717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O
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: -814.942884260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9850 -1.2281 0.0459 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6937 -114.9568 -124.8141 -4.3970 0.4303 0.0398

JOB |

Energies

Energy Value Units
SCF Done: -814.942829661 Eh
Zero-point correction 0.419055 Eh
Thermal correction to Energy 0.440997 Eh
Thermal correction to Enthalpy 0.441942 Eh
Thermal correction to Gibbs Free Energy 0.370123 Eh
Sum of electronic and zero-point Energies -814.523775 Eh
Sum of electronic and thermal Energies -814.501832 Eh
Sum of electronic and thermal Enthalpies -814.500888 Eh
Sum of electronic and thermal Free Energies -814.572707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0271 1.0848 -0.0525 4.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0952 -114.5523 -124.7761 3.2571 -0.8527 0.9668

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