GENERAL INFO

Title: /DDQ IM7A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228281
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: -2755.96737515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0262 -0.4243 -6.4637 11.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0459 -247.7661 -264.8236 13.2527 -21.9366 -6.8330

JOB |

Energies

Energy Value Units
SCF Done: -2755.96737515 Eh
Zero-point correction 0.432453 Eh
Thermal correction to Energy 0.465440 Eh
Thermal correction to Enthalpy 0.466384 Eh
Thermal correction to Gibbs Free Energy 0.368219 Eh
Sum of electronic and zero-point Energies -2755.534922 Eh
Sum of electronic and thermal Energies -2755.501935 Eh
Sum of electronic and thermal Enthalpies -2755.500991 Eh
Sum of electronic and thermal Free Energies -2755.599156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0262 -0.4243 -6.4637 11.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0459 -247.7661 -264.8236 13.2527 -21.9366 -6.8330

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