GENERAL INFO

Title: /ent_cpp si_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478657
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C20H33
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.898781786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0917 -1.7768 0.4341 9.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6961 -113.9370 -114.2441 5.2768 0.8225 -2.0256

JOB |

Energies

Energy Value Units
SCF Done: -781.898781786 Eh
Zero-point correction 0.489262 Eh
Thermal correction to Energy 0.509506 Eh
Thermal correction to Enthalpy 0.510450 Eh
Thermal correction to Gibbs Free Energy 0.444344 Eh
Sum of electronic and zero-point Energies -781.409520 Eh
Sum of electronic and thermal Energies -781.389276 Eh
Sum of electronic and thermal Enthalpies -781.388331 Eh
Sum of electronic and thermal Free Energies -781.454438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0917 -1.7768 0.4341 9.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6960 -113.9370 -114.2441 5.2768 0.8225 -2.0256

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