GENERAL INFO

Title: CargillIntbH_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320014
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -855.622082803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7754 5.6343 0.2798 6.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2334 -97.5619 -116.7683 -1.5911 2.8353 -1.2544

JOB |

Energies

Energy Value Units
SCF Done: -855.622082803 Eh
Zero-point correction 0.474440 Eh
Thermal correction to Energy 0.495213 Eh
Thermal correction to Enthalpy 0.496157 Eh
Thermal correction to Gibbs Free Energy 0.427674 Eh
Sum of electronic and zero-point Energies -855.147642 Eh
Sum of electronic and thermal Energies -855.126870 Eh
Sum of electronic and thermal Enthalpies -855.125925 Eh
Sum of electronic and thermal Free Energies -855.194409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7754 5.6343 0.2798 6.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2334 -97.5619 -116.7683 -1.5911 2.8353 -1.2544

Report data Creative Commons License
This HTML file Creative Commons License