GENERAL INFO

Title: 000034960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 8 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: -4319.52235345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1436 2.1954 0.0408 4.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2744 -193.9123 -186.5261 -7.3099 -0.1684 -0.0816

JOB |

Energies

Energy Value Units
SCF Done: -4319.52232343 Eh
Zero-point correction 0.136829 Eh
Thermal correction to Energy 0.158871 Eh
Thermal correction to Enthalpy 0.159815 Eh
Thermal correction to Gibbs Free Energy 0.080950 Eh
Sum of electronic and zero-point Energies -4319.385495 Eh
Sum of electronic and thermal Energies -4319.363452 Eh
Sum of electronic and thermal Enthalpies -4319.362508 Eh
Sum of electronic and thermal Free Energies -4319.441373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9985 -2.4510 -0.0200 4.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7713 -192.0800 -186.5263 -9.6948 0.0851 -0.0114

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