GENERAL INFO

Title: 000025095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 Cl 9 N 5
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: -4679.49818500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -1.2135 -0.4659 1.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7134 -185.6289 -178.6367 0.0055 0.0016 0.9243

JOB |

Energies

Energy Value Units
SCF Done: -4679.49813832 Eh
Zero-point correction 0.072153 Eh
Thermal correction to Energy 0.093900 Eh
Thermal correction to Enthalpy 0.094844 Eh
Thermal correction to Gibbs Free Energy 0.013481 Eh
Sum of electronic and zero-point Energies -4679.425985 Eh
Sum of electronic and thermal Energies -4679.404239 Eh
Sum of electronic and thermal Enthalpies -4679.403294 Eh
Sum of electronic and thermal Free Energies -4679.484657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.1868 -0.5302 1.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7128 -186.2639 -178.6694 -0.0004 0.0019 0.2952

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