GENERAL INFO

Title: 000211750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N2
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: -1530.01906326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8760 -1.5286 1.8123 5.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4537 -113.0186 -103.2672 -5.2343 -6.1478 -3.4426

JOB |

Energies

Energy Value Units
SCF Done: -1530.01905930 Eh
Zero-point correction 0.196873 Eh
Thermal correction to Energy 0.212037 Eh
Thermal correction to Enthalpy 0.212981 Eh
Thermal correction to Gibbs Free Energy 0.152216 Eh
Sum of electronic and zero-point Energies -1529.822186 Eh
Sum of electronic and thermal Energies -1529.807023 Eh
Sum of electronic and thermal Enthalpies -1529.806078 Eh
Sum of electronic and thermal Free Energies -1529.866843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8903 0.9779 -2.1284 5.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3085 -108.3730 -107.7511 7.7423 0.2040 -5.4185

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