GENERAL INFO

Title: 000114920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -965.199308779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0397 -1.4330 -0.9354 4.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1137 -120.3053 -137.0833 -2.0919 15.2137 -5.8393

JOB |

Energies

Energy Value Units
SCF Done: -965.199262158 Eh
Zero-point correction 0.433746 Eh
Thermal correction to Energy 0.454467 Eh
Thermal correction to Enthalpy 0.455411 Eh
Thermal correction to Gibbs Free Energy 0.386838 Eh
Sum of electronic and zero-point Energies -964.765516 Eh
Sum of electronic and thermal Energies -964.744796 Eh
Sum of electronic and thermal Enthalpies -964.743851 Eh
Sum of electronic and thermal Free Energies -964.812424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0313 -1.4355 0.9671 4.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8146 -120.2218 -137.3583 1.7943 15.3789 5.6857

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