GENERAL INFO

Title: 000081051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 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: -1242.78597468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8623 -1.6864 0.0002 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1086 -63.3310 -72.2882 -0.7125 0.0006 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1242.78597647 Eh
Zero-point correction 0.077892 Eh
Thermal correction to Energy 0.086585 Eh
Thermal correction to Enthalpy 0.087529 Eh
Thermal correction to Gibbs Free Energy 0.043044 Eh
Sum of electronic and zero-point Energies -1242.708084 Eh
Sum of electronic and thermal Energies -1242.699391 Eh
Sum of electronic and thermal Enthalpies -1242.698447 Eh
Sum of electronic and thermal Free Energies -1242.742932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7839 -1.7693 0.0002 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3125 -63.0226 -72.2885 -2.8580 0.0007 -0.0010

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