GENERAL INFO

Title: /DDQ IM5B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228283
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: -2756.00349004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9799 5.9706 -12.7139 19.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4908 -234.7773 -276.9759 -10.9476 28.9649 7.5439

JOB |

Energies

Energy Value Units
SCF Done: -2756.00349004 Eh
Zero-point correction 0.433705 Eh
Thermal correction to Energy 0.467435 Eh
Thermal correction to Enthalpy 0.468379 Eh
Thermal correction to Gibbs Free Energy 0.365668 Eh
Sum of electronic and zero-point Energies -2755.569786 Eh
Sum of electronic and thermal Energies -2755.536055 Eh
Sum of electronic and thermal Enthalpies -2755.535111 Eh
Sum of electronic and thermal Free Energies -2755.637822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9799 5.9706 -12.7138 19.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4908 -234.7773 -276.9759 -10.9477 28.9649 7.5439

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