GENERAL INFO

Title: 000262726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl3N4
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: -1866.82414282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7139 -1.0323 0.0110 2.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6638 -108.5031 -97.6808 4.6491 -0.2407 0.5556

JOB |

Energies

Energy Value Units
SCF Done: -1866.82413076 Eh
Zero-point correction 0.094217 Eh
Thermal correction to Energy 0.106461 Eh
Thermal correction to Enthalpy 0.107405 Eh
Thermal correction to Gibbs Free Energy 0.054002 Eh
Sum of electronic and zero-point Energies -1866.729914 Eh
Sum of electronic and thermal Energies -1866.717670 Eh
Sum of electronic and thermal Enthalpies -1866.716725 Eh
Sum of electronic and thermal Free Energies -1866.770129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6405 1.2074 0.0002 2.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9278 -107.6668 -97.6525 -5.6891 -0.0005 0.0113

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