GENERAL INFO

Title: /DDQ DDQ_Bpin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228287
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H12BCl2N2O4
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1895.23752361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0764 -8.9336 -1.7254 19.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4276 -190.0206 -154.0309 20.1331 -19.8259 -0.0522

JOB |

Energies

Energy Value Units
SCF Done: -1895.23752361 Eh
Zero-point correction 0.248304 Eh
Thermal correction to Energy 0.270394 Eh
Thermal correction to Enthalpy 0.271339 Eh
Thermal correction to Gibbs Free Energy 0.195727 Eh
Sum of electronic and zero-point Energies -1894.989220 Eh
Sum of electronic and thermal Energies -1894.967129 Eh
Sum of electronic and thermal Enthalpies -1894.966185 Eh
Sum of electronic and thermal Free Energies -1895.041796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0764 -8.9336 -1.7253 19.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4276 -190.0205 -154.0309 20.1331 -19.8258 -0.0522

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