GENERAL INFO

Title: 000199025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 Cl 3 N 3
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: -1886.38600392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6842 -122.6796 -102.4606 -0.0006 0.0017 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1886.38600799 Eh
Zero-point correction 0.064700 Eh
Thermal correction to Energy 0.078375 Eh
Thermal correction to Enthalpy 0.079319 Eh
Thermal correction to Gibbs Free Energy 0.022971 Eh
Sum of electronic and zero-point Energies -1886.321308 Eh
Sum of electronic and thermal Energies -1886.307633 Eh
Sum of electronic and thermal Enthalpies -1886.306689 Eh
Sum of electronic and thermal Free Energies -1886.363037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0004 -0.0003 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6800 -122.6834 -102.4607 -0.0006 0.0015 -0.0015

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