GENERAL INFO

Title: 000034962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Cl 9 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: -4778.89520537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3969 -2.4302 0.0245 3.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1093 -202.6897 -197.9375 7.6032 -0.0885 0.0645

JOB |

Energies

Energy Value Units
SCF Done: -4778.89519227 Eh
Zero-point correction 0.127136 Eh
Thermal correction to Energy 0.150512 Eh
Thermal correction to Enthalpy 0.151456 Eh
Thermal correction to Gibbs Free Energy 0.069083 Eh
Sum of electronic and zero-point Energies -4778.768056 Eh
Sum of electronic and thermal Energies -4778.744681 Eh
Sum of electronic and thermal Enthalpies -4778.743737 Eh
Sum of electronic and thermal Free Energies -4778.826110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3187 -2.5051 -0.0242 3.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4505 -201.4276 -197.9375 8.2683 -0.0928 0.0068

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