GENERAL INFO

Title: 000034703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 9 N 3 O 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: -4875.30191030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 -2.6749 0.1105 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4565 -224.4469 -195.0453 -1.5372 -1.0402 0.1297

JOB |

Energies

Energy Value Units
SCF Done: -4875.30189765 Eh
Zero-point correction 0.155146 Eh
Thermal correction to Energy 0.181702 Eh
Thermal correction to Enthalpy 0.182647 Eh
Thermal correction to Gibbs Free Energy 0.089816 Eh
Sum of electronic and zero-point Energies -4875.146752 Eh
Sum of electronic and thermal Energies -4875.120195 Eh
Sum of electronic and thermal Enthalpies -4875.119251 Eh
Sum of electronic and thermal Free Energies -4875.212082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4907 2.7241 -0.1260 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6162 -224.7784 -195.0284 1.4214 1.0150 0.0786

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