GENERAL INFO

Title: 000119250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 3
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: -930.721609345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0670 -2.8539 -1.6786 3.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7099 -143.4944 -131.4416 -15.1277 -1.3820 -7.3952

JOB |

Energies

Energy Value Units
SCF Done: -930.721451577 Eh
Zero-point correction 0.487368 Eh
Thermal correction to Energy 0.514282 Eh
Thermal correction to Enthalpy 0.515226 Eh
Thermal correction to Gibbs Free Energy 0.421080 Eh
Sum of electronic and zero-point Energies -930.234084 Eh
Sum of electronic and thermal Energies -930.207170 Eh
Sum of electronic and thermal Enthalpies -930.206225 Eh
Sum of electronic and thermal Free Energies -930.300371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2091 -2.7578 -1.6580 3.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3258 -142.3344 -131.3467 -15.5615 -1.6729 -7.3277

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