GENERAL INFO

Title: 000198558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1569.28601829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0124 0.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2253 -106.7878 -128.6716 27.6629 0.0474 0.0360

JOB |

Energies

Energy Value Units
SCF Done: -1569.28598795 Eh
Zero-point correction 0.225000 Eh
Thermal correction to Energy 0.241997 Eh
Thermal correction to Enthalpy 0.242941 Eh
Thermal correction to Gibbs Free Energy 0.178731 Eh
Sum of electronic and zero-point Energies -1569.060988 Eh
Sum of electronic and thermal Energies -1569.043991 Eh
Sum of electronic and thermal Enthalpies -1569.043047 Eh
Sum of electronic and thermal Free Energies -1569.107257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0124 0.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8395 -102.1768 -128.6693 -29.2019 -0.0002 0.0001

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