GENERAL INFO

Title: 000254118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O2
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: -1007.83410837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8187 -0.4511 0.3994 1.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7371 -141.4026 -150.2783 1.3766 24.3362 2.0413

JOB |

Energies

Energy Value Units
SCF Done: -1007.83414601 Eh
Zero-point correction 0.512381 Eh
Thermal correction to Energy 0.536341 Eh
Thermal correction to Enthalpy 0.537285 Eh
Thermal correction to Gibbs Free Energy 0.460712 Eh
Sum of electronic and zero-point Energies -1007.321765 Eh
Sum of electronic and thermal Energies -1007.297805 Eh
Sum of electronic and thermal Enthalpies -1007.296861 Eh
Sum of electronic and thermal Free Energies -1007.373434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8116 -0.4484 0.4161 1.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0215 -141.3761 -151.0919 1.5439 25.0450 1.9688

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