GENERAL INFO

Title: 000225965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl3NO4
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: -2006.34373381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7131 0.7017 -4.6018 5.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7323 -112.5732 -114.7061 2.2849 7.4797 3.5264

JOB |

Energies

Energy Value Units
SCF Done: -2006.34373695 Eh
Zero-point correction 0.149476 Eh
Thermal correction to Energy 0.166837 Eh
Thermal correction to Enthalpy 0.167781 Eh
Thermal correction to Gibbs Free Energy 0.100880 Eh
Sum of electronic and zero-point Energies -2006.194261 Eh
Sum of electronic and thermal Energies -2006.176900 Eh
Sum of electronic and thermal Enthalpies -2006.175956 Eh
Sum of electronic and thermal Free Energies -2006.242857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1360 -4.9464 0.0586 5.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0303 -115.0998 -111.6350 -11.5615 -3.3439 4.5324

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