GENERAL INFO

Title: 000077133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 N 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: -1796.72778297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9306 2.9342 0.0033 4.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5149 -88.1998 -99.2040 0.9431 -0.5565 0.6154

JOB |

Energies

Energy Value Units
SCF Done: -1796.72778275 Eh
Zero-point correction 0.114857 Eh
Thermal correction to Energy 0.126139 Eh
Thermal correction to Enthalpy 0.127083 Eh
Thermal correction to Gibbs Free Energy 0.075469 Eh
Sum of electronic and zero-point Energies -1796.612926 Eh
Sum of electronic and thermal Energies -1796.601644 Eh
Sum of electronic and thermal Enthalpies -1796.600700 Eh
Sum of electronic and thermal Free Energies -1796.652314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9320 -2.9287 -0.1559 4.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9023 -88.3226 -99.2360 -1.3171 0.4947 0.0021

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