GENERAL INFO

Title: 000250159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O3
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: -1082.96460259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4146 3.1193 0.9687 4.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8878 -154.9196 -154.4296 -3.0896 0.3015 3.0152

JOB |

Energies

Energy Value Units
SCF Done: -1082.96454028 Eh
Zero-point correction 0.511201 Eh
Thermal correction to Energy 0.539491 Eh
Thermal correction to Enthalpy 0.540435 Eh
Thermal correction to Gibbs Free Energy 0.448276 Eh
Sum of electronic and zero-point Energies -1082.453339 Eh
Sum of electronic and thermal Energies -1082.425050 Eh
Sum of electronic and thermal Enthalpies -1082.424105 Eh
Sum of electronic and thermal Free Energies -1082.516264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5000 3.1603 -0.2900 4.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8177 -155.4107 -155.6654 1.6633 0.5430 -3.0131

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