GENERAL INFO

Title: 000189773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -854.125253461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6789 0.4025 3.2946 8.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8636 -133.5934 -126.3107 -2.5364 -25.1159 2.8319

JOB |

Energies

Energy Value Units
SCF Done: -854.125247704 Eh
Zero-point correction 0.444190 Eh
Thermal correction to Energy 0.468438 Eh
Thermal correction to Enthalpy 0.469382 Eh
Thermal correction to Gibbs Free Energy 0.389624 Eh
Sum of electronic and zero-point Energies -853.681058 Eh
Sum of electronic and thermal Energies -853.656810 Eh
Sum of electronic and thermal Enthalpies -853.655865 Eh
Sum of electronic and thermal Free Energies -853.735623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6545 1.2585 3.1306 8.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5355 -133.5555 -126.8728 10.0745 24.3785 2.4150

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