GENERAL INFO

Title: 000030363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 Cl 5 N 1
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: -2620.89550305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8422 0.0019 -0.0008 2.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8871 -105.2704 -106.9261 -0.0105 0.0019 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2620.89550305 Eh
Zero-point correction 0.049015 Eh
Thermal correction to Energy 0.061563 Eh
Thermal correction to Enthalpy 0.062507 Eh
Thermal correction to Gibbs Free Energy 0.008231 Eh
Sum of electronic and zero-point Energies -2620.846488 Eh
Sum of electronic and thermal Energies -2620.833940 Eh
Sum of electronic and thermal Enthalpies -2620.832996 Eh
Sum of electronic and thermal Free Energies -2620.887272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.8422 -0.0008 2.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2704 -122.8809 -106.9261 -0.0054 -0.0011 -0.0022

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