GENERAL INFO

Title: 000208586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 7
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: -1688.71459287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4653 1.0072 -1.8307 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6106 -124.8462 -112.5477 -0.7671 1.5559 -8.0021

JOB |

Energies

Energy Value Units
SCF Done: -1688.71466422 Eh
Zero-point correction 0.195222 Eh
Thermal correction to Energy 0.212165 Eh
Thermal correction to Enthalpy 0.213109 Eh
Thermal correction to Gibbs Free Energy 0.149199 Eh
Sum of electronic and zero-point Energies -1688.519442 Eh
Sum of electronic and thermal Energies -1688.502499 Eh
Sum of electronic and thermal Enthalpies -1688.501555 Eh
Sum of electronic and thermal Free Energies -1688.565465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6146 -1.8200 -0.0099 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2803 -107.2222 -128.7825 0.5392 0.0199 -0.1125

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