GENERAL INFO

Title: 000122837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -855.301356770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3369 0.6690 -0.1093 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3106 -128.2402 -131.8195 0.0287 2.2323 1.3204

JOB |

Energies

Energy Value Units
SCF Done: -855.301348944 Eh
Zero-point correction 0.468888 Eh
Thermal correction to Energy 0.492886 Eh
Thermal correction to Enthalpy 0.493830 Eh
Thermal correction to Gibbs Free Energy 0.413148 Eh
Sum of electronic and zero-point Energies -854.832461 Eh
Sum of electronic and thermal Energies -854.808463 Eh
Sum of electronic and thermal Enthalpies -854.807519 Eh
Sum of electronic and thermal Free Energies -854.888201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3189 -0.7306 0.1018 2.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7276 -128.2968 -131.7907 0.1645 -2.1639 1.3936

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