GENERAL INFO

Title: 000174111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 N 1
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: -1665.32167510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9260 5.3810 0.0040 5.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7921 -75.0629 -81.5107 -0.2122 0.0022 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1665.32173315 Eh
Zero-point correction 0.086192 Eh
Thermal correction to Energy 0.095565 Eh
Thermal correction to Enthalpy 0.096509 Eh
Thermal correction to Gibbs Free Energy 0.049064 Eh
Sum of electronic and zero-point Energies -1665.235541 Eh
Sum of electronic and thermal Energies -1665.226169 Eh
Sum of electronic and thermal Enthalpies -1665.225224 Eh
Sum of electronic and thermal Free Energies -1665.272670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3760 5.5473 -0.0030 5.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0998 -71.1999 -81.5113 1.9594 0.0012 -0.0058

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