GENERAL INFO

Title: 000099444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 6 N 2
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: -3059.44858447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2460 -1.2766 0.0016 1.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0245 -115.2215 -113.0574 0.1081 -0.0028 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3059.44859544 Eh
Zero-point correction 0.043955 Eh
Thermal correction to Energy 0.056973 Eh
Thermal correction to Enthalpy 0.057917 Eh
Thermal correction to Gibbs Free Energy 0.001924 Eh
Sum of electronic and zero-point Energies -3059.404641 Eh
Sum of electronic and thermal Energies -3059.391623 Eh
Sum of electronic and thermal Enthalpies -3059.390679 Eh
Sum of electronic and thermal Free Energies -3059.446672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1743 -1.2884 0.0001 1.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1000 -115.4800 -113.0572 0.5973 0.0015 0.0024

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