GENERAL INFO

Title: /syn_cpp si_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478650
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: -781.908405733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3051 0.1064 1.0851 5.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7345 -111.6651 -116.4029 -0.9472 -1.5015 1.6252

JOB |

Energies

Energy Value Units
SCF Done: -781.908405733 Eh
Zero-point correction 0.489240 Eh
Thermal correction to Energy 0.509520 Eh
Thermal correction to Enthalpy 0.510464 Eh
Thermal correction to Gibbs Free Energy 0.443488 Eh
Sum of electronic and zero-point Energies -781.419166 Eh
Sum of electronic and thermal Energies -781.398885 Eh
Sum of electronic and thermal Enthalpies -781.397941 Eh
Sum of electronic and thermal Free Energies -781.464917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3051 0.1064 1.0851 5.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7345 -111.6651 -116.4029 -0.9472 -1.5015 1.6252

Report data Creative Commons License
This HTML file Creative Commons License