GENERAL INFO

Title: /syn_cpp si_IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478661
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: -781.900212774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2472 1.2983 0.3457 9.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1333 -111.0414 -118.1353 -0.9878 -0.5521 2.0703

JOB |

Energies

Energy Value Units
SCF Done: -781.900212774 Eh
Zero-point correction 0.488760 Eh
Thermal correction to Energy 0.509704 Eh
Thermal correction to Enthalpy 0.510648 Eh
Thermal correction to Gibbs Free Energy 0.442209 Eh
Sum of electronic and zero-point Energies -781.411453 Eh
Sum of electronic and thermal Energies -781.390509 Eh
Sum of electronic and thermal Enthalpies -781.389565 Eh
Sum of electronic and thermal Free Energies -781.458004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2472 1.2983 0.3457 9.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1333 -111.0414 -118.1353 -0.9878 -0.5521 2.0703

Report data Creative Commons License
This HTML file Creative Commons License