GENERAL INFO

Title: /DDQ TS7A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228276
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C26H22BCl2N2O4S
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2755.96104459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0873 2.8063 -7.6644 15.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7767 -242.4051 -270.5343 16.8993 -18.8804 -2.7428

JOB |

Energies

Energy Value Units
SCF Done: -2755.96104459 Eh
Zero-point correction 0.432097 Eh
Thermal correction to Energy 0.465000 Eh
Thermal correction to Enthalpy 0.465944 Eh
Thermal correction to Gibbs Free Energy 0.367237 Eh
Sum of electronic and zero-point Energies -2755.528948 Eh
Sum of electronic and thermal Energies -2755.496045 Eh
Sum of electronic and thermal Enthalpies -2755.495100 Eh
Sum of electronic and thermal Free Energies -2755.593807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0873 2.8063 -7.6644 15.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7767 -242.4052 -270.5343 16.8993 -18.8805 -2.7428

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