GENERAL INFO

Title: 000257629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H36O2
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: -1009.02577408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4200 0.3711 -0.7128 0.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9221 -145.2228 -147.7108 1.4969 -19.5350 -1.8833

JOB |

Energies

Energy Value Units
SCF Done: -1009.02577362 Eh
Zero-point correction 0.535157 Eh
Thermal correction to Energy 0.559675 Eh
Thermal correction to Enthalpy 0.560619 Eh
Thermal correction to Gibbs Free Energy 0.483370 Eh
Sum of electronic and zero-point Energies -1008.490617 Eh
Sum of electronic and thermal Energies -1008.466099 Eh
Sum of electronic and thermal Enthalpies -1008.465155 Eh
Sum of electronic and thermal Free Energies -1008.542403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4238 -0.3780 -0.7068 0.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0338 -145.1673 -147.7317 1.4942 19.4603 1.9535

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