GENERAL INFO

Title: CargillReactantH_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320011
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: -855.621599134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7376 -4.1658 -0.5497 5.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0492 -100.3954 -120.0776 2.2767 -0.4855 2.0645

JOB |

Energies

Energy Value Units
SCF Done: -855.621599134 Eh
Zero-point correction 0.474418 Eh
Thermal correction to Energy 0.495494 Eh
Thermal correction to Enthalpy 0.496438 Eh
Thermal correction to Gibbs Free Energy 0.426801 Eh
Sum of electronic and zero-point Energies -855.147182 Eh
Sum of electronic and thermal Energies -855.126105 Eh
Sum of electronic and thermal Enthalpies -855.125161 Eh
Sum of electronic and thermal Free Energies -855.194798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7377 -4.1658 -0.5497 5.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0491 -100.3954 -120.0776 2.2767 -0.4855 2.0645

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