GENERAL INFO

Title: /DDQ IM6A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228282
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: -2755.97505379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7577 4.0001 10.3870 20.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8135 -226.0671 -281.0363 -17.2149 -31.1943 -3.1437

JOB |

Energies

Energy Value Units
SCF Done: -2755.97505379 Eh
Zero-point correction 0.433248 Eh
Thermal correction to Energy 0.467355 Eh
Thermal correction to Enthalpy 0.468299 Eh
Thermal correction to Gibbs Free Energy 0.364299 Eh
Sum of electronic and zero-point Energies -2755.541805 Eh
Sum of electronic and thermal Energies -2755.507699 Eh
Sum of electronic and thermal Enthalpies -2755.506754 Eh
Sum of electronic and thermal Free Energies -2755.610755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7577 4.0001 10.3870 20.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8135 -226.0671 -281.0363 -17.2149 -31.1943 -3.1437

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