GENERAL INFO

Title: 000021384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 4 N 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: -2235.25906534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -4.6491 -0.0630 4.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9552 -101.5793 -103.5588 0.0144 -0.0001 0.3219

JOB |

Energies

Energy Value Units
SCF Done: -2235.25906531 Eh
Zero-point correction 0.107402 Eh
Thermal correction to Energy 0.119422 Eh
Thermal correction to Enthalpy 0.120366 Eh
Thermal correction to Gibbs Free Energy 0.066022 Eh
Sum of electronic and zero-point Energies -2235.151663 Eh
Sum of electronic and thermal Energies -2235.139644 Eh
Sum of electronic and thermal Enthalpies -2235.138699 Eh
Sum of electronic and thermal Free Energies -2235.193043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 4.6491 0.0642 4.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9552 -97.1962 -103.5587 -0.0181 0.0000 0.3509

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