GENERAL INFO

Title: 000226430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144088
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: -814.942886150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8434 -1.4761 0.3433 4.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8418 -115.9005 -124.6089 7.0319 -1.8267 -1.7339

JOB |

Energies

Energy Value Units
SCF Done: -814.942766531 Eh
Zero-point correction 0.419543 Eh
Thermal correction to Energy 0.441404 Eh
Thermal correction to Enthalpy 0.442348 Eh
Thermal correction to Gibbs Free Energy 0.370093 Eh
Sum of electronic and zero-point Energies -814.523224 Eh
Sum of electronic and thermal Energies -814.501362 Eh
Sum of electronic and thermal Enthalpies -814.500418 Eh
Sum of electronic and thermal Free Energies -814.572673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7607 1.6941 0.2424 4.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4846 -116.9818 -124.3879 8.3297 1.4874 2.1370

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