GENERAL INFO

Title: /Frequency + Opt Conformer_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492348
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C20H34O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -857.972508852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1413 -1.0108 1.3546 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9573 -132.3556 -138.7404 -4.9357 0.3005 3.0582

JOB |

Energies

Energy Value Units
SCF Done: -857.972508852 Eh
Zero-point correction 0.507077 Eh
Thermal correction to Energy 0.527973 Eh
Thermal correction to Enthalpy 0.528917 Eh
Thermal correction to Gibbs Free Energy 0.461393 Eh
Sum of electronic and zero-point Energies -857.465432 Eh
Sum of electronic and thermal Energies -857.444536 Eh
Sum of electronic and thermal Enthalpies -857.443592 Eh
Sum of electronic and thermal Free Energies -857.511116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1413 -1.0108 1.3546 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9573 -132.3556 -138.7404 -4.9357 0.3005 3.0582

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