GENERAL INFO

Title: 000289795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl3NO3
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: -1968.01271244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3091 -0.8462 1.7814 1.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7309 -110.8442 -109.9755 1.0941 -1.5978 3.5302

JOB |

Energies

Energy Value Units
SCF Done: -1968.01270919 Eh
Zero-point correction 0.130633 Eh
Thermal correction to Energy 0.145748 Eh
Thermal correction to Enthalpy 0.146692 Eh
Thermal correction to Gibbs Free Energy 0.085623 Eh
Sum of electronic and zero-point Energies -1967.882076 Eh
Sum of electronic and thermal Energies -1967.866961 Eh
Sum of electronic and thermal Enthalpies -1967.866017 Eh
Sum of electronic and thermal Free Energies -1967.927086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4039 1.7979 -0.7695 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0126 -112.9277 -107.3737 -2.3665 2.4731 0.3031

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