GENERAL INFO

Title: 000081052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50260
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: -1242.78818026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5091 0.0007 -0.0006 2.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0874 -70.1040 -72.2622 -0.0035 0.0028 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1242.78818026 Eh
Zero-point correction 0.077691 Eh
Thermal correction to Energy 0.086458 Eh
Thermal correction to Enthalpy 0.087402 Eh
Thermal correction to Gibbs Free Energy 0.042663 Eh
Sum of electronic and zero-point Energies -1242.710489 Eh
Sum of electronic and thermal Energies -1242.701723 Eh
Sum of electronic and thermal Enthalpies -1242.700778 Eh
Sum of electronic and thermal Free Energies -1242.745517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.5091 0.0006 2.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1040 -86.4745 -72.2622 0.0050 -0.0001 0.0031

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