GENERAL INFO

Title: /Frequency + Opt Conformer_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492347
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: -857.972421903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2838 -1.4673 1.1592 2.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1906 -132.4086 -138.6332 -2.9914 0.2317 1.7209

JOB |

Energies

Energy Value Units
SCF Done: -857.972421903 Eh
Zero-point correction 0.507106 Eh
Thermal correction to Energy 0.527999 Eh
Thermal correction to Enthalpy 0.528943 Eh
Thermal correction to Gibbs Free Energy 0.461369 Eh
Sum of electronic and zero-point Energies -857.465316 Eh
Sum of electronic and thermal Energies -857.444423 Eh
Sum of electronic and thermal Enthalpies -857.443478 Eh
Sum of electronic and thermal Free Energies -857.511053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2838 -1.4673 1.1592 2.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1906 -132.4086 -138.6332 -2.9914 0.2317 1.7209

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