GENERAL INFO

Title: 000053469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Cl 6 N 1 O 3
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: -3575.74164577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6419 0.3097 1.4827 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9437 -178.7780 -183.5706 1.4198 -11.1621 5.0521

JOB |

Energies

Energy Value Units
SCF Done: -3575.74168226 Eh
Zero-point correction 0.159352 Eh
Thermal correction to Energy 0.182529 Eh
Thermal correction to Enthalpy 0.183473 Eh
Thermal correction to Gibbs Free Energy 0.102606 Eh
Sum of electronic and zero-point Energies -3575.582331 Eh
Sum of electronic and thermal Energies -3575.559153 Eh
Sum of electronic and thermal Enthalpies -3575.558209 Eh
Sum of electronic and thermal Free Energies -3575.639076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7395 -0.7959 -1.1536 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7958 -174.6588 -187.4222 4.7265 10.1683 1.4821

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