GENERAL INFO

Title: 000247554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2N2
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: -1685.78920106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -1.0522 0.0054 1.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4496 -132.8736 -136.7433 0.0429 -0.6483 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -1685.78917607 Eh
Zero-point correction 0.285021 Eh
Thermal correction to Energy 0.304739 Eh
Thermal correction to Enthalpy 0.305683 Eh
Thermal correction to Gibbs Free Energy 0.231926 Eh
Sum of electronic and zero-point Energies -1685.504156 Eh
Sum of electronic and thermal Energies -1685.484437 Eh
Sum of electronic and thermal Enthalpies -1685.483493 Eh
Sum of electronic and thermal Free Energies -1685.557250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.0520 -0.0006 1.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1620 -132.2907 -137.0318 0.0056 2.6195 -0.0040

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