GENERAL INFO

Title: /syn_cpp si_IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478659
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: -781.898884695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6447 2.1810 -0.3423 9.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9703 -111.2165 -118.0784 -5.7592 1.6934 -0.2307

JOB |

Energies

Energy Value Units
SCF Done: -781.898884695 Eh
Zero-point correction 0.488669 Eh
Thermal correction to Energy 0.509096 Eh
Thermal correction to Enthalpy 0.510040 Eh
Thermal correction to Gibbs Free Energy 0.443406 Eh
Sum of electronic and zero-point Energies -781.410216 Eh
Sum of electronic and thermal Energies -781.389788 Eh
Sum of electronic and thermal Enthalpies -781.388844 Eh
Sum of electronic and thermal Free Energies -781.455479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6447 2.1810 -0.3423 9.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9703 -111.2165 -118.0784 -5.7592 1.6934 -0.2307

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