GENERAL INFO

Title: 000160788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: -894.836967271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 -0.1132 -1.2517 1.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3707 -133.1016 -133.6605 0.7961 1.5440 6.3079

JOB |

Energies

Energy Value Units
SCF Done: -894.836818904 Eh
Zero-point correction 0.512243 Eh
Thermal correction to Energy 0.537883 Eh
Thermal correction to Enthalpy 0.538828 Eh
Thermal correction to Gibbs Free Energy 0.450937 Eh
Sum of electronic and zero-point Energies -894.324576 Eh
Sum of electronic and thermal Energies -894.298935 Eh
Sum of electronic and thermal Enthalpies -894.297991 Eh
Sum of electronic and thermal Free Energies -894.385882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5909 0.1590 -1.2335 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7523 -131.5390 -135.1326 0.6911 -0.7159 -6.2843

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