GENERAL INFO

Title: 000087006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 1
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: -851.782942382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 1.3847 0.7018 1.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2087 -120.2935 -123.9357 3.0905 1.3705 0.2234

JOB |

Energies

Energy Value Units
SCF Done: -851.782938358 Eh
Zero-point correction 0.404180 Eh
Thermal correction to Energy 0.425825 Eh
Thermal correction to Enthalpy 0.426769 Eh
Thermal correction to Gibbs Free Energy 0.350615 Eh
Sum of electronic and zero-point Energies -851.378758 Eh
Sum of electronic and thermal Energies -851.357114 Eh
Sum of electronic and thermal Enthalpies -851.356170 Eh
Sum of electronic and thermal Free Energies -851.432324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1320 -1.3994 -0.6710 1.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1160 -120.4235 -123.9439 -3.4848 -1.4874 0.1095

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