GENERAL INFO

Title: 000235954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H36O2
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: -894.869078788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 0.1412 -1.5548 1.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5647 -130.2425 -138.5740 5.2294 -7.0484 2.5481

JOB |

Energies

Energy Value Units
SCF Done: -894.869034492 Eh
Zero-point correction 0.512256 Eh
Thermal correction to Energy 0.538628 Eh
Thermal correction to Enthalpy 0.539572 Eh
Thermal correction to Gibbs Free Energy 0.452522 Eh
Sum of electronic and zero-point Energies -894.356778 Eh
Sum of electronic and thermal Energies -894.330406 Eh
Sum of electronic and thermal Enthalpies -894.329462 Eh
Sum of electronic and thermal Free Energies -894.416512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 0.3209 -1.5508 1.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9604 -131.1782 -138.2074 5.9541 -6.2679 3.6941

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