GENERAL INFO

Title: 000038022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1009.02945266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6760 0.5746 -0.9551 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6839 -143.9820 -149.6158 -14.8196 -3.5232 -2.6773

JOB |

Energies

Energy Value Units
SCF Done: -1009.02945028 Eh
Zero-point correction 0.534897 Eh
Thermal correction to Energy 0.559230 Eh
Thermal correction to Enthalpy 0.560174 Eh
Thermal correction to Gibbs Free Energy 0.483068 Eh
Sum of electronic and zero-point Energies -1008.494554 Eh
Sum of electronic and thermal Energies -1008.470221 Eh
Sum of electronic and thermal Enthalpies -1008.469276 Eh
Sum of electronic and thermal Free Energies -1008.546382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6656 -0.7182 0.8961 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8221 -143.7552 -150.1359 14.6357 5.0165 -1.9607

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