GENERAL INFO

Title: /Frequency + Opt Conformer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492344
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: -857.972920670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 1.5881 1.2695 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1968 -136.6401 -136.5147 4.1446 1.7857 -4.0179

JOB |

Energies

Energy Value Units
SCF Done: -857.972920670 Eh
Zero-point correction 0.507284 Eh
Thermal correction to Energy 0.528043 Eh
Thermal correction to Enthalpy 0.528987 Eh
Thermal correction to Gibbs Free Energy 0.461690 Eh
Sum of electronic and zero-point Energies -857.465636 Eh
Sum of electronic and thermal Energies -857.444878 Eh
Sum of electronic and thermal Enthalpies -857.443933 Eh
Sum of electronic and thermal Free Energies -857.511231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 1.5881 1.2695 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1968 -136.6401 -136.5147 4.1446 1.7857 -4.0179

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