GENERAL INFO

Title: 000202247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 3 N 1 O 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: -1857.03666881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2472 -0.4873 -0.3981 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6510 -100.1269 -97.4828 -1.0952 1.5242 -0.9419

JOB |

Energies

Energy Value Units
SCF Done: -1857.03663773 Eh
Zero-point correction 0.149826 Eh
Thermal correction to Energy 0.164674 Eh
Thermal correction to Enthalpy 0.165618 Eh
Thermal correction to Gibbs Free Energy 0.105750 Eh
Sum of electronic and zero-point Energies -1856.886812 Eh
Sum of electronic and thermal Energies -1856.871964 Eh
Sum of electronic and thermal Enthalpies -1856.871020 Eh
Sum of electronic and thermal Free Energies -1856.930888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1450 0.7991 -0.4546 2.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9577 -100.5229 -97.5514 2.9164 -2.4491 1.2017

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