GENERAL INFO

Title: 000160135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96291
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: -1683.41430529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1017 -1.1297 1.8650 2.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7929 -151.2233 -128.8407 -1.8048 -5.6517 -0.9842

JOB |

Energies

Energy Value Units
SCF Done: -1683.41433589 Eh
Zero-point correction 0.242240 Eh
Thermal correction to Energy 0.260029 Eh
Thermal correction to Enthalpy 0.260973 Eh
Thermal correction to Gibbs Free Energy 0.192008 Eh
Sum of electronic and zero-point Energies -1683.172096 Eh
Sum of electronic and thermal Energies -1683.154307 Eh
Sum of electronic and thermal Enthalpies -1683.153363 Eh
Sum of electronic and thermal Free Energies -1683.222328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 -1.0651 1.9047 2.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9345 -151.7719 -128.5695 -1.9562 -5.6778 0.6198

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