GENERAL INFO

Title: 000242493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O2
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: -931.715742511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2617 0.7820 -0.0645 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9954 -138.1157 -137.9493 -4.6673 17.1703 1.1196

JOB |

Energies

Energy Value Units
SCF Done: -931.715755318 Eh
Zero-point correction 0.502737 Eh
Thermal correction to Energy 0.524628 Eh
Thermal correction to Enthalpy 0.525573 Eh
Thermal correction to Gibbs Free Energy 0.455312 Eh
Sum of electronic and zero-point Energies -931.213018 Eh
Sum of electronic and thermal Energies -931.191127 Eh
Sum of electronic and thermal Enthalpies -931.190183 Eh
Sum of electronic and thermal Free Energies -931.260444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 0.7737 -0.0577 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7954 -138.1133 -138.0513 -4.7698 17.2000 1.1945

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