GENERAL INFO

Title: 000238751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl3N3
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: -1928.11872243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -1.6986 0.0367 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7223 -101.1168 -115.7585 4.2197 0.1932 -0.3546

JOB |

Energies

Energy Value Units
SCF Done: -1928.11873169 Eh
Zero-point correction 0.142362 Eh
Thermal correction to Energy 0.156293 Eh
Thermal correction to Enthalpy 0.157237 Eh
Thermal correction to Gibbs Free Energy 0.099281 Eh
Sum of electronic and zero-point Energies -1927.976370 Eh
Sum of electronic and thermal Energies -1927.962439 Eh
Sum of electronic and thermal Enthalpies -1927.961495 Eh
Sum of electronic and thermal Free Energies -1928.019451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0910 -1.6966 -0.0029 1.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2414 -102.1342 -115.7651 -6.6032 -0.0034 -0.0009

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