GENERAL INFO

Title: 000105227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 5 Cl 9 N 4 O 2
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: -5349.01355071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9107 -9.1643 -0.4392 9.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6450 -295.3779 -271.1964 -3.7719 -0.1757 -1.4693

JOB |

Energies

Energy Value Units
SCF Done: -5349.01355824 Eh
Zero-point correction 0.222934 Eh
Thermal correction to Energy 0.256235 Eh
Thermal correction to Enthalpy 0.257179 Eh
Thermal correction to Gibbs Free Energy 0.152804 Eh
Sum of electronic and zero-point Energies -5348.790624 Eh
Sum of electronic and thermal Energies -5348.757323 Eh
Sum of electronic and thermal Enthalpies -5348.756379 Eh
Sum of electronic and thermal Free Energies -5348.860754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8952 -9.1763 0.0138 9.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5915 -300.3063 -271.1117 -3.9229 -0.0253 0.1279

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