GENERAL INFO

Title: 000224202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131138
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: -1529.99057907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 -2.5776 0.2226 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6229 -102.7869 -110.0721 2.8015 -2.8611 -2.0740

JOB |

Energies

Energy Value Units
SCF Done: -1529.99056224 Eh
Zero-point correction 0.196374 Eh
Thermal correction to Energy 0.211663 Eh
Thermal correction to Enthalpy 0.212607 Eh
Thermal correction to Gibbs Free Energy 0.151630 Eh
Sum of electronic and zero-point Energies -1529.794188 Eh
Sum of electronic and thermal Energies -1529.778900 Eh
Sum of electronic and thermal Enthalpies -1529.777956 Eh
Sum of electronic and thermal Free Energies -1529.838933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9728 2.5847 0.4434 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5127 -101.0766 -110.7818 -3.8311 2.8148 -0.1448

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