GENERAL INFO

Title: /carbene-BCB IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330992
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C7H8Cl2O2
Calculation type: Geometry optimization Minimum
Method(s): nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Pentane
Eps= 1.837100
Eps(inf)= 1.842806

JOB |

Energies

Energy Value Units
SCF Done: -1341.48680180 Eh

Spin

S^2

S**2 before annihilation = 1.0135

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 1.9446 0.0714 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3462 -79.2512 -75.7049 6.8012 5.2569 -1.6507

JOB |

Energies

Energy Value Units
SCF Done: -1341.48680180 Eh
Zero-point correction 0.138583 Eh
Thermal correction to Energy 0.150489 Eh
Thermal correction to Enthalpy 0.151434 Eh
Thermal correction to Gibbs Free Energy 0.097790 Eh
Sum of electronic and zero-point Energies -1341.348218 Eh
Sum of electronic and thermal Energies -1341.336312 Eh
Sum of electronic and thermal Enthalpies -1341.335368 Eh
Sum of electronic and thermal Free Energies -1341.389012 Eh

Spin

S^2

S**2 before annihilation = 1.0135

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 1.9446 0.0714 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3462 -79.2512 -75.7049 6.8012 5.2569 -1.6507

Report data Creative Commons License
This HTML file Creative Commons License