GENERAL INFO

Title: 000183717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1799.06670400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0857 -3.5024 -1.6827 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0551 -101.7544 -101.5659 -5.1265 6.2950 -0.1811

JOB |

Energies

Energy Value Units
SCF Done: -1799.06671108 Eh
Zero-point correction 0.155730 Eh
Thermal correction to Energy 0.169364 Eh
Thermal correction to Enthalpy 0.170308 Eh
Thermal correction to Gibbs Free Energy 0.114201 Eh
Sum of electronic and zero-point Energies -1798.910981 Eh
Sum of electronic and thermal Energies -1798.897347 Eh
Sum of electronic and thermal Enthalpies -1798.896403 Eh
Sum of electronic and thermal Free Energies -1798.952511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9803 3.4370 -1.9270 4.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8045 -102.8565 -99.9287 -5.5033 -7.0846 0.2386

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