GENERAL INFO

Title: 000123528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91252
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: -1415.83614481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7503 -2.7782 1.9826 3.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6080 -99.4414 -94.6380 5.8524 0.0696 0.7437

JOB |

Energies

Energy Value Units
SCF Done: -1415.83615023 Eh
Zero-point correction 0.180179 Eh
Thermal correction to Energy 0.193327 Eh
Thermal correction to Enthalpy 0.194272 Eh
Thermal correction to Gibbs Free Energy 0.138292 Eh
Sum of electronic and zero-point Energies -1415.655971 Eh
Sum of electronic and thermal Energies -1415.642823 Eh
Sum of electronic and thermal Enthalpies -1415.641879 Eh
Sum of electronic and thermal Free Energies -1415.697859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8173 -2.5625 2.2009 3.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2269 -98.9047 -94.3845 6.5659 -0.0982 0.9788

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