GENERAL INFO

Title: 000249454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl3N2
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: -1720.59811354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5445 0.0001 -0.0312 1.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7756 -91.7921 -83.3829 0.0008 0.0878 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1720.59810663 Eh
Zero-point correction 0.101025 Eh
Thermal correction to Energy 0.112109 Eh
Thermal correction to Enthalpy 0.113053 Eh
Thermal correction to Gibbs Free Energy 0.061729 Eh
Sum of electronic and zero-point Energies -1720.497082 Eh
Sum of electronic and thermal Energies -1720.485998 Eh
Sum of electronic and thermal Enthalpies -1720.485054 Eh
Sum of electronic and thermal Free Energies -1720.536378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5438 0.0000 0.0557 1.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2819 -91.7921 -83.3897 -0.0005 -0.0600 0.0000

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