GENERAL INFO

Title: 000213879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128257
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: -1529.98490622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3459 -1.8461 0.0001 4.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4037 -96.8094 -119.4466 0.1353 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1529.98490691 Eh
Zero-point correction 0.196230 Eh
Thermal correction to Energy 0.211228 Eh
Thermal correction to Enthalpy 0.212172 Eh
Thermal correction to Gibbs Free Energy 0.151674 Eh
Sum of electronic and zero-point Energies -1529.788677 Eh
Sum of electronic and thermal Energies -1529.773679 Eh
Sum of electronic and thermal Enthalpies -1529.772735 Eh
Sum of electronic and thermal Free Energies -1529.833233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3545 -1.8257 0.0001 4.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5545 -96.8339 -119.4466 1.6782 0.0001 0.0007

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