GENERAL INFO

Title: 000134248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1
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: -1130.72764870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 1.5770 -0.4742 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4288 -109.1700 -107.8870 3.0051 -3.1402 -7.3253

JOB |

Energies

Energy Value Units
SCF Done: -1130.72768200 Eh
Zero-point correction 0.231025 Eh
Thermal correction to Energy 0.245387 Eh
Thermal correction to Enthalpy 0.246332 Eh
Thermal correction to Gibbs Free Energy 0.188789 Eh
Sum of electronic and zero-point Energies -1130.496657 Eh
Sum of electronic and thermal Energies -1130.482295 Eh
Sum of electronic and thermal Enthalpies -1130.481350 Eh
Sum of electronic and thermal Free Energies -1130.538893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2569 -1.4294 -0.1859 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6446 -105.7703 -110.0499 3.3912 2.1829 7.4714

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