GENERAL INFO

Title: 7__f_nmeimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BF2N2
Calculation type: Geometry optimization TS
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -490.730712688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6481 0.2182 0.0001 9.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5586 -46.7909 -57.6985 -2.7888 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -490.730712688 Eh
Zero-point correction 0.114543 Eh
Thermal correction to Energy 0.122135 Eh
Thermal correction to Enthalpy 0.123079 Eh
Thermal correction to Gibbs Free Energy 0.081552 Eh
Sum of electronic and zero-point Energies -490.616169 Eh
Sum of electronic and thermal Energies -490.608578 Eh
Sum of electronic and thermal Enthalpies -490.607634 Eh
Sum of electronic and thermal Free Energies -490.649161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6481 0.2182 0.0001 9.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5586 -46.7909 -57.6985 -2.7888 -0.0001 0.0003

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