GENERAL INFO

Title: /carbene-BCB TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C7H8Cl2O2
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -1341.42673737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5301 1.4899 1.5592 3.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3252 -76.6317 -79.7367 8.8996 -0.3409 -1.5119

JOB |

Energies

Energy Value Units
SCF Done: -1341.42673737 Eh
Zero-point correction 0.137098 Eh
Thermal correction to Energy 0.148776 Eh
Thermal correction to Enthalpy 0.149721 Eh
Thermal correction to Gibbs Free Energy 0.097583 Eh
Sum of electronic and zero-point Energies -1341.289640 Eh
Sum of electronic and thermal Energies -1341.277961 Eh
Sum of electronic and thermal Enthalpies -1341.277017 Eh
Sum of electronic and thermal Free Energies -1341.329154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5301 1.4899 1.5592 3.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3252 -76.6317 -79.7367 8.8996 -0.3409 -1.5119

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