GENERAL INFO

Title: 000183697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1759.82033516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 -4.8424 -0.1513 5.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2135 -91.6986 -89.5461 1.1482 -6.7955 -1.6866

JOB |

Energies

Energy Value Units
SCF Done: -1759.82029384 Eh
Zero-point correction 0.129206 Eh
Thermal correction to Energy 0.141293 Eh
Thermal correction to Enthalpy 0.142238 Eh
Thermal correction to Gibbs Free Energy 0.088097 Eh
Sum of electronic and zero-point Energies -1759.691088 Eh
Sum of electronic and thermal Energies -1759.679000 Eh
Sum of electronic and thermal Enthalpies -1759.678056 Eh
Sum of electronic and thermal Free Energies -1759.732197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4373 -5.1685 0.3771 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4880 -92.4002 -88.8566 -3.0678 -5.9966 -2.3722

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