GENERAL INFO

Title: 000249008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl3N2
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: -1759.84958118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7340 -0.0004 0.0299 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0282 -98.2138 -89.7405 -0.0033 -0.0993 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1759.84956995 Eh
Zero-point correction 0.128984 Eh
Thermal correction to Energy 0.141441 Eh
Thermal correction to Enthalpy 0.142385 Eh
Thermal correction to Gibbs Free Energy 0.087846 Eh
Sum of electronic and zero-point Energies -1759.720586 Eh
Sum of electronic and thermal Energies -1759.708129 Eh
Sum of electronic and thermal Enthalpies -1759.707185 Eh
Sum of electronic and thermal Free Energies -1759.761724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7329 -0.0001 0.0691 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2625 -98.2139 -89.7417 -0.0085 0.1229 0.0009

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