GENERAL INFO

Title: 000285793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl3NO2
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: -1934.47480027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7080 2.1183 -2.8057 5.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5093 -115.0305 -109.8737 -1.2113 -1.3493 7.1471

JOB |

Energies

Energy Value Units
SCF Done: -1934.47486849 Eh
Zero-point correction 0.198646 Eh
Thermal correction to Energy 0.215176 Eh
Thermal correction to Enthalpy 0.216120 Eh
Thermal correction to Gibbs Free Energy 0.153650 Eh
Sum of electronic and zero-point Energies -1934.276223 Eh
Sum of electronic and thermal Energies -1934.259693 Eh
Sum of electronic and thermal Enthalpies -1934.258749 Eh
Sum of electronic and thermal Free Energies -1934.321218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2260 -2.7347 -2.8678 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0970 -116.5156 -109.2221 0.8184 3.6820 -7.0773

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