GENERAL INFO

Title: /DDQ IM5A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228284
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C26H22BCl2N2O4S
Calculation type: Geometry optimization Minimum
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: -2755.90503651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4215 -12.3353 -3.6567 14.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5807 -253.7990 -258.1626 20.8277 9.5230 -10.4898

JOB |

Energies

Energy Value Units
SCF Done: -2755.90503651 Eh
Zero-point correction 0.429961 Eh
Thermal correction to Energy 0.464350 Eh
Thermal correction to Enthalpy 0.465294 Eh
Thermal correction to Gibbs Free Energy 0.360435 Eh
Sum of electronic and zero-point Energies -2755.475076 Eh
Sum of electronic and thermal Energies -2755.440687 Eh
Sum of electronic and thermal Enthalpies -2755.439743 Eh
Sum of electronic and thermal Free Energies -2755.544601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4215 -12.3353 -3.6567 14.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5807 -253.7989 -258.1626 20.8277 9.5230 -10.4898

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