GENERAL INFO

Title: 000088680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 6 Cl 4 N 2 O 1
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: -2713.03338750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7577 1.2341 0.0001 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8318 -171.0005 -171.6700 -0.7399 0.0022 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2713.03337958 Eh
Zero-point correction 0.190931 Eh
Thermal correction to Energy 0.210243 Eh
Thermal correction to Enthalpy 0.211187 Eh
Thermal correction to Gibbs Free Energy 0.142294 Eh
Sum of electronic and zero-point Energies -2712.842449 Eh
Sum of electronic and thermal Energies -2712.823137 Eh
Sum of electronic and thermal Enthalpies -2712.822192 Eh
Sum of electronic and thermal Free Energies -2712.891085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7331 -1.3058 -0.0001 3.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8912 -171.2120 -171.6696 -0.4294 -0.0023 0.0008

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