GENERAL INFO

Title: 000253114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158556
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: -1082.95368342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4207 -3.6181 -1.0395 6.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0701 -156.3308 -155.4770 1.3500 -22.0645 5.3080

JOB |

Energies

Energy Value Units
SCF Done: -1082.95367999 Eh
Zero-point correction 0.516794 Eh
Thermal correction to Energy 0.541771 Eh
Thermal correction to Enthalpy 0.542716 Eh
Thermal correction to Gibbs Free Energy 0.465257 Eh
Sum of electronic and zero-point Energies -1082.436886 Eh
Sum of electronic and thermal Energies -1082.411909 Eh
Sum of electronic and thermal Enthalpies -1082.410964 Eh
Sum of electronic and thermal Free Energies -1082.488423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3526 3.7084 1.0720 6.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7588 -156.0236 -156.1109 -0.4514 22.6116 4.9839

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