GENERAL INFO

Title: 000023038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 9 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: -4532.09028781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 -0.1579 0.0015 0.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3631 -168.3937 -160.1652 0.0104 -0.0041 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -4532.09028518 Eh
Zero-point correction 0.057586 Eh
Thermal correction to Energy 0.075491 Eh
Thermal correction to Enthalpy 0.076435 Eh
Thermal correction to Gibbs Free Energy 0.007809 Eh
Sum of electronic and zero-point Energies -4532.032700 Eh
Sum of electronic and thermal Energies -4532.014794 Eh
Sum of electronic and thermal Enthalpies -4532.013850 Eh
Sum of electronic and thermal Free Energies -4532.082476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1754 -0.1570 -0.0015 0.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3599 -168.3914 -160.1652 -0.0235 -0.0089 -0.0104

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