GENERAL INFO

Title: 000032697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 6 N 5
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: -3379.90368815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 -4.6908 -0.5524 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8377 -154.0076 -152.6622 11.4379 -0.3902 1.5989

JOB |

Energies

Energy Value Units
SCF Done: -3379.90365499 Eh
Zero-point correction 0.158279 Eh
Thermal correction to Energy 0.180221 Eh
Thermal correction to Enthalpy 0.181165 Eh
Thermal correction to Gibbs Free Energy 0.100692 Eh
Sum of electronic and zero-point Energies -3379.745376 Eh
Sum of electronic and thermal Energies -3379.723434 Eh
Sum of electronic and thermal Enthalpies -3379.722490 Eh
Sum of electronic and thermal Free Energies -3379.802963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 -4.7423 -0.4388 4.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1369 -147.4990 -152.7141 3.5971 1.1113 1.7088

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