GENERAL INFO

Title: 000232983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NO3
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: -2007.33718369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4587 0.5825 4.3640 7.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7901 -113.0657 -111.7809 -2.1381 4.5832 6.4876

JOB |

Energies

Energy Value Units
SCF Done: -2007.33718750 Eh
Zero-point correction 0.159548 Eh
Thermal correction to Energy 0.175557 Eh
Thermal correction to Enthalpy 0.176502 Eh
Thermal correction to Gibbs Free Energy 0.114232 Eh
Sum of electronic and zero-point Energies -2007.177640 Eh
Sum of electronic and thermal Energies -2007.161630 Eh
Sum of electronic and thermal Enthalpies -2007.160686 Eh
Sum of electronic and thermal Free Energies -2007.222955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4009 5.4593 0.1053 7.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6470 -108.5675 -117.5210 7.1120 1.9657 -6.0945

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