GENERAL INFO

Title: /syn_cpp si_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478652
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: -781.905292496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0744 0.9318 -0.5800 11.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1305 -110.5294 -118.9197 5.8074 -0.9444 -1.8384

JOB |

Energies

Energy Value Units
SCF Done: -781.905292496 Eh
Zero-point correction 0.489358 Eh
Thermal correction to Energy 0.510032 Eh
Thermal correction to Enthalpy 0.510976 Eh
Thermal correction to Gibbs Free Energy 0.443040 Eh
Sum of electronic and zero-point Energies -781.415935 Eh
Sum of electronic and thermal Energies -781.395261 Eh
Sum of electronic and thermal Enthalpies -781.394317 Eh
Sum of electronic and thermal Free Energies -781.462253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0744 0.9318 -0.5800 11.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1305 -110.5294 -118.9197 5.8074 -0.9444 -1.8384

Report data Creative Commons License
This HTML file Creative Commons License