GENERAL INFO

Title: /DDQ DDQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228288
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C8Cl2N2O2
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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1484.18099936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.0089 -0.0000 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6390 -112.5371 -111.8888 0.0001 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1484.18099936 Eh
Zero-point correction 0.065004 Eh
Thermal correction to Energy 0.077195 Eh
Thermal correction to Enthalpy 0.078140 Eh
Thermal correction to Gibbs Free Energy 0.025127 Eh
Sum of electronic and zero-point Energies -1484.115995 Eh
Sum of electronic and thermal Energies -1484.103804 Eh
Sum of electronic and thermal Enthalpies -1484.102860 Eh
Sum of electronic and thermal Free Energies -1484.155872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.0089 0.0000 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6390 -112.5371 -111.8888 0.0001 0.0000 0.0000

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