GENERAL INFO

Title: 000116800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -856.569732366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5978 -0.4642 1.5367 1.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7811 -136.6990 -124.5073 0.2123 16.9238 1.7291

JOB |

Energies

Energy Value Units
SCF Done: -856.569524083 Eh
Zero-point correction 0.491307 Eh
Thermal correction to Energy 0.515277 Eh
Thermal correction to Enthalpy 0.516221 Eh
Thermal correction to Gibbs Free Energy 0.432993 Eh
Sum of electronic and zero-point Energies -856.078217 Eh
Sum of electronic and thermal Energies -856.054247 Eh
Sum of electronic and thermal Enthalpies -856.053303 Eh
Sum of electronic and thermal Free Energies -856.136531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5928 -0.6880 1.4522 1.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1083 -136.9353 -124.3985 -2.5529 17.3412 -0.1166

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