GENERAL INFO

Title: 000157868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 3 N 2 O 2
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: -2253.82577153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2364 -0.3501 0.1508 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2195 -156.9127 -155.9788 3.8803 -1.6754 0.7484

JOB |

Energies

Energy Value Units
SCF Done: -2253.82578349 Eh
Zero-point correction 0.212160 Eh
Thermal correction to Energy 0.232350 Eh
Thermal correction to Enthalpy 0.233294 Eh
Thermal correction to Gibbs Free Energy 0.158566 Eh
Sum of electronic and zero-point Energies -2253.613623 Eh
Sum of electronic and thermal Energies -2253.593434 Eh
Sum of electronic and thermal Enthalpies -2253.592490 Eh
Sum of electronic and thermal Free Energies -2253.667218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2436 -0.0245 0.2792 4.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6486 -155.5681 -157.4645 0.2938 -3.6781 -0.0134

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