GENERAL INFO

Title: 000278048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl4N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2675.22992726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7438 -4.1073 3.9837 6.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3241 -152.2303 -163.7432 4.3291 -8.9513 -2.8388

JOB |

Energies

Energy Value Units
SCF Done: -2675.22985231 Eh
Zero-point correction 0.198409 Eh
Thermal correction to Energy 0.219395 Eh
Thermal correction to Enthalpy 0.220339 Eh
Thermal correction to Gibbs Free Energy 0.146272 Eh
Sum of electronic and zero-point Energies -2675.031443 Eh
Sum of electronic and thermal Energies -2675.010457 Eh
Sum of electronic and thermal Enthalpies -2675.009513 Eh
Sum of electronic and thermal Free Energies -2675.083580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2957 -4.5695 -3.7566 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0433 -150.9591 -164.9428 -1.8337 -8.1554 3.3182

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