GENERAL INFO

Title: 000017810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 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: -1198.73106887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.3624 0.0003 1.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5988 -58.7930 -57.6065 -0.0005 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1198.73106887 Eh
Zero-point correction 0.043150 Eh
Thermal correction to Energy 0.049688 Eh
Thermal correction to Enthalpy 0.050632 Eh
Thermal correction to Gibbs Free Energy 0.010932 Eh
Sum of electronic and zero-point Energies -1198.687919 Eh
Sum of electronic and thermal Energies -1198.681381 Eh
Sum of electronic and thermal Enthalpies -1198.680437 Eh
Sum of electronic and thermal Free Energies -1198.720137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.3624 0.0000 1.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5988 -57.9744 -57.6065 0.0000 -0.0001 0.0001

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