GENERAL INFO

Title: /carbene-BCB TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330990
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C7H8Cl2O2
Calculation type: Geometry optimization TS
Method(s):
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: -1341.47218075 Eh

Spin

S^2

S**2 before annihilation = 0.6913

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1354 -1.3134 -1.2230 1.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7380 -77.0227 -75.3354 -5.4141 -7.0033 0.2085

JOB |

Energies

Energy Value Units
SCF Done: -1341.47218075 Eh
Zero-point correction 0.137520 Eh
Thermal correction to Energy 0.149064 Eh
Thermal correction to Enthalpy 0.150009 Eh
Thermal correction to Gibbs Free Energy 0.098093 Eh
Sum of electronic and zero-point Energies -1341.334661 Eh
Sum of electronic and thermal Energies -1341.323116 Eh
Sum of electronic and thermal Enthalpies -1341.322172 Eh
Sum of electronic and thermal Free Energies -1341.374088 Eh

Spin

S^2

S**2 before annihilation = 0.6913

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1354 -1.3134 -1.2230 1.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7380 -77.0227 -75.3354 -5.4141 -7.0033 0.2085

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