GENERAL INFO

Title: 000236471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl3NO4
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: -2081.18829245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7735 -0.4731 1.5663 1.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9683 -124.0215 -120.7355 15.0923 4.3212 -1.2912

JOB |

Energies

Energy Value Units
SCF Done: -2081.18830693 Eh
Zero-point correction 0.139533 Eh
Thermal correction to Energy 0.156286 Eh
Thermal correction to Enthalpy 0.157230 Eh
Thermal correction to Gibbs Free Energy 0.090498 Eh
Sum of electronic and zero-point Energies -2081.048774 Eh
Sum of electronic and thermal Energies -2081.032021 Eh
Sum of electronic and thermal Enthalpies -2081.031077 Eh
Sum of electronic and thermal Free Energies -2081.097809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7800 -0.5778 -1.5275 1.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5923 -124.4096 -120.7118 -14.4913 5.1430 1.0529

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