GENERAL INFO

Title: 000076717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 N 2
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: -1415.86411220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0350 2.8222 0.5025 6.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9392 -96.0359 -97.5328 6.7587 1.2018 0.4397

JOB |

Energies

Energy Value Units
SCF Done: -1415.86410900 Eh
Zero-point correction 0.179185 Eh
Thermal correction to Energy 0.192699 Eh
Thermal correction to Enthalpy 0.193643 Eh
Thermal correction to Gibbs Free Energy 0.138232 Eh
Sum of electronic and zero-point Energies -1415.684924 Eh
Sum of electronic and thermal Energies -1415.671410 Eh
Sum of electronic and thermal Enthalpies -1415.670466 Eh
Sum of electronic and thermal Free Energies -1415.725877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9765 2.9595 -0.4030 6.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5476 -96.4501 -97.5528 -7.5044 1.4121 -0.3724

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