GENERAL INFO

Title: /ent_cpp si_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478658
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: -781.908849089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2559 -0.7388 0.2915 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2046 -112.4343 -113.6517 1.4130 0.9063 -0.8955

JOB |

Energies

Energy Value Units
SCF Done: -781.908849090 Eh
Zero-point correction 0.490195 Eh
Thermal correction to Energy 0.510156 Eh
Thermal correction to Enthalpy 0.511100 Eh
Thermal correction to Gibbs Free Energy 0.445102 Eh
Sum of electronic and zero-point Energies -781.418655 Eh
Sum of electronic and thermal Energies -781.398693 Eh
Sum of electronic and thermal Enthalpies -781.397749 Eh
Sum of electronic and thermal Free Energies -781.463747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2559 -0.7388 0.2915 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2046 -112.4343 -113.6517 1.4130 0.9063 -0.8955

Report data Creative Commons License
This HTML file Creative Commons License