GENERAL INFO

Title: 000289755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4Cl8N4
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: -4319.52088313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2999 2.4050 0.0465 3.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6760 -190.2963 -186.4937 2.4832 -0.2035 0.2800

JOB |

Energies

Energy Value Units
SCF Done: -4319.52087800 Eh
Zero-point correction 0.136807 Eh
Thermal correction to Energy 0.159807 Eh
Thermal correction to Enthalpy 0.160751 Eh
Thermal correction to Gibbs Free Energy 0.078552 Eh
Sum of electronic and zero-point Energies -4319.384071 Eh
Sum of electronic and thermal Energies -4319.361071 Eh
Sum of electronic and thermal Enthalpies -4319.360127 Eh
Sum of electronic and thermal Free Energies -4319.442326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2829 -2.4214 -0.0242 3.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0552 -189.4838 -186.4980 -3.6493 0.1662 0.3712

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