GENERAL INFO

Title: 000203494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 N 2 O 4
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: -2097.21580262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6656 -2.1007 1.4359 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4232 -123.1520 -122.0863 5.8926 4.9048 -2.9669

JOB |

Energies

Energy Value Units
SCF Done: -2097.21580707 Eh
Zero-point correction 0.127721 Eh
Thermal correction to Energy 0.145006 Eh
Thermal correction to Enthalpy 0.145950 Eh
Thermal correction to Gibbs Free Energy 0.079876 Eh
Sum of electronic and zero-point Energies -2097.088086 Eh
Sum of electronic and thermal Energies -2097.070801 Eh
Sum of electronic and thermal Enthalpies -2097.069857 Eh
Sum of electronic and thermal Free Energies -2097.135931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8257 1.9618 -1.3201 3.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4510 -122.5297 -122.3225 -7.4399 -5.6741 -2.5657

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