GENERAL INFO

Title: 000248061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl3N2O2
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: -1869.67444115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9092 -1.0223 -1.9026 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7017 -96.1694 -97.6944 -2.0877 7.1391 -0.4198

JOB |

Energies

Energy Value Units
SCF Done: -1869.67443652 Eh
Zero-point correction 0.085711 Eh
Thermal correction to Energy 0.097824 Eh
Thermal correction to Enthalpy 0.098768 Eh
Thermal correction to Gibbs Free Energy 0.045428 Eh
Sum of electronic and zero-point Energies -1869.588725 Eh
Sum of electronic and thermal Energies -1869.576613 Eh
Sum of electronic and thermal Enthalpies -1869.575669 Eh
Sum of electronic and thermal Free Energies -1869.629008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0776 0.9300 -1.6720 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5236 -96.2694 -97.4681 -2.2064 -7.6537 2.0855

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