GENERAL INFO

Title: CargillprodAHfreq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320013
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O
Calculation type: Single point Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -855.643517071 Eh
Zero-point correction 0.475131 Eh
Thermal correction to Energy 0.495768 Eh
Thermal correction to Enthalpy 0.496712 Eh
Thermal correction to Gibbs Free Energy 0.428177 Eh
Sum of electronic and zero-point Energies -855.168386 Eh
Sum of electronic and thermal Energies -855.147749 Eh
Sum of electronic and thermal Enthalpies -855.146805 Eh
Sum of electronic and thermal Free Energies -855.215340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 3.2527 -3.1713 4.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3406 -109.0404 -112.2954 -1.8395 3.9058 -6.6921

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