GENERAL INFO

Title: 000100529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1720.61863571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5773 1.9639 0.0019 6.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3464 -78.0734 -89.1088 -3.0200 -0.0072 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1720.61862024 Eh
Zero-point correction 0.102090 Eh
Thermal correction to Energy 0.113220 Eh
Thermal correction to Enthalpy 0.114164 Eh
Thermal correction to Gibbs Free Energy 0.064765 Eh
Sum of electronic and zero-point Energies -1720.516530 Eh
Sum of electronic and thermal Energies -1720.505400 Eh
Sum of electronic and thermal Enthalpies -1720.504456 Eh
Sum of electronic and thermal Free Energies -1720.553856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7447 3.7573 0.0019 6.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8030 -73.5844 -89.1091 -7.1046 -0.0044 0.0106

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