GENERAL INFO

Title: 000014365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 7 N 3
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: -3652.61721306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 -2.4114 2.3965 3.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3955 -141.8030 -145.5954 -2.7384 2.1074 -9.0096

JOB |

Energies

Energy Value Units
SCF Done: -3652.61717078 Eh
Zero-point correction 0.106139 Eh
Thermal correction to Energy 0.123702 Eh
Thermal correction to Enthalpy 0.124646 Eh
Thermal correction to Gibbs Free Energy 0.055225 Eh
Sum of electronic and zero-point Energies -3652.511032 Eh
Sum of electronic and thermal Energies -3652.493469 Eh
Sum of electronic and thermal Enthalpies -3652.492525 Eh
Sum of electronic and thermal Free Energies -3652.561945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 1.7638 2.7433 3.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0018 -145.0083 -142.1033 4.2902 3.4647 9.8490

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