GENERAL INFO

Title: 000015818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 2
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: -892.464708826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5831 2.5058 2.0984 3.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4008 -131.2711 -130.9023 -0.7673 -3.5282 -5.6677

JOB |

Energies

Energy Value Units
SCF Done: -892.464679455 Eh
Zero-point correction 0.475913 Eh
Thermal correction to Energy 0.496216 Eh
Thermal correction to Enthalpy 0.497160 Eh
Thermal correction to Gibbs Free Energy 0.429969 Eh
Sum of electronic and zero-point Energies -891.988767 Eh
Sum of electronic and thermal Energies -891.968464 Eh
Sum of electronic and thermal Enthalpies -891.967520 Eh
Sum of electronic and thermal Free Energies -892.034710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5753 2.4798 2.1348 3.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3708 -131.1242 -131.1323 -0.6812 -3.6187 -5.6927

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