GENERAL INFO

Title: 000032641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 6 N 4 O 1
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: -3362.91801716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7266 -0.4805 0.5820 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1011 -159.9390 -150.4221 -0.3252 6.3180 2.2201

JOB |

Energies

Energy Value Units
SCF Done: -3362.91796017 Eh
Zero-point correction 0.164187 Eh
Thermal correction to Energy 0.185411 Eh
Thermal correction to Enthalpy 0.186355 Eh
Thermal correction to Gibbs Free Energy 0.107428 Eh
Sum of electronic and zero-point Energies -3362.753773 Eh
Sum of electronic and thermal Energies -3362.732549 Eh
Sum of electronic and thermal Enthalpies -3362.731605 Eh
Sum of electronic and thermal Free Energies -3362.810532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7044 0.6372 0.7223 7.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5526 -160.3049 -149.8228 -1.6998 -6.4250 -1.0020

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