GENERAL INFO

Title: 000020106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 6 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: -3192.01647169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1176 3.2837 0.0015 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4749 -122.9745 -132.3438 5.4192 -0.0011 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -3192.01647242 Eh
Zero-point correction 0.091745 Eh
Thermal correction to Energy 0.106756 Eh
Thermal correction to Enthalpy 0.107700 Eh
Thermal correction to Gibbs Free Energy 0.048263 Eh
Sum of electronic and zero-point Energies -3191.924727 Eh
Sum of electronic and thermal Energies -3191.909717 Eh
Sum of electronic and thermal Enthalpies -3191.908773 Eh
Sum of electronic and thermal Free Energies -3191.968209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7562 3.3852 -0.0013 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3700 -119.2091 -132.3431 -3.8667 0.0023 -0.0048

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