GENERAL INFO

Title: 000035190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 Cl 11 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: -5490.08375886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0959 0.0001 0.0196 0.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7404 -200.5137 -192.4217 -0.0021 -0.3581 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -5490.08376045 Eh
Zero-point correction 0.065713 Eh
Thermal correction to Energy 0.089251 Eh
Thermal correction to Enthalpy 0.090195 Eh
Thermal correction to Gibbs Free Energy 0.004047 Eh
Sum of electronic and zero-point Energies -5490.018048 Eh
Sum of electronic and thermal Energies -5489.994510 Eh
Sum of electronic and thermal Enthalpies -5489.993566 Eh
Sum of electronic and thermal Free Energies -5490.079714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 0.0001 0.0202 0.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7276 -200.5136 -192.4158 -0.0025 -0.3305 0.0081

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