GENERAL INFO

Title: 000032615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 6 N 4
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: -3327.04869803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8438 -2.9496 0.0029 6.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6433 -156.9883 -151.3721 8.2745 -0.0062 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -3327.04867161 Eh
Zero-point correction 0.186673 Eh
Thermal correction to Energy 0.208186 Eh
Thermal correction to Enthalpy 0.209131 Eh
Thermal correction to Gibbs Free Energy 0.132114 Eh
Sum of electronic and zero-point Energies -3326.861999 Eh
Sum of electronic and thermal Energies -3326.840485 Eh
Sum of electronic and thermal Enthalpies -3326.839541 Eh
Sum of electronic and thermal Free Energies -3326.916557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7814 -4.4703 -0.0004 6.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8812 -148.5021 -151.3743 12.8318 -0.0117 0.0039

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