GENERAL INFO

Title: 000153824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1683.47836385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3567 -3.0436 0.0103 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5777 -123.8101 -140.1416 8.6757 -0.0897 -0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1683.47840118 Eh
Zero-point correction 0.243542 Eh
Thermal correction to Energy 0.261413 Eh
Thermal correction to Enthalpy 0.262357 Eh
Thermal correction to Gibbs Free Energy 0.197254 Eh
Sum of electronic and zero-point Energies -1683.234860 Eh
Sum of electronic and thermal Energies -1683.216988 Eh
Sum of electronic and thermal Enthalpies -1683.216044 Eh
Sum of electronic and thermal Free Energies -1683.281147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 3.0538 0.0013 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2377 -124.6188 -140.1422 11.2645 -0.0008 0.0198

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