GENERAL INFO

Title: 000076803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 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: -854.677007682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8699 -0.0002 -0.1239 0.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9462 -54.9789 -68.5450 0.0014 1.4968 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -854.677008100 Eh
Zero-point correction 0.090639 Eh
Thermal correction to Energy 0.098398 Eh
Thermal correction to Enthalpy 0.099342 Eh
Thermal correction to Gibbs Free Energy 0.057195 Eh
Sum of electronic and zero-point Energies -854.586369 Eh
Sum of electronic and thermal Energies -854.578610 Eh
Sum of electronic and thermal Enthalpies -854.577666 Eh
Sum of electronic and thermal Free Energies -854.619813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 0.0001 -0.1408 0.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6930 -54.9788 -68.5969 0.0001 -1.7134 0.0054

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