GENERAL INFO

Title: 000234498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O2
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: -930.489243074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7957 -2.0937 -2.6929 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3736 -136.5364 -135.9348 0.0026 -0.2697 -2.5527

JOB |

Energies

Energy Value Units
SCF Done: -930.489234398 Eh
Zero-point correction 0.479591 Eh
Thermal correction to Energy 0.501293 Eh
Thermal correction to Enthalpy 0.502237 Eh
Thermal correction to Gibbs Free Energy 0.431141 Eh
Sum of electronic and zero-point Energies -930.009644 Eh
Sum of electronic and thermal Energies -929.987942 Eh
Sum of electronic and thermal Enthalpies -929.986998 Eh
Sum of electronic and thermal Free Energies -930.058094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7560 -2.0072 -2.7689 3.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3556 -136.5527 -136.0412 0.0584 -0.1601 -2.6726

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