GENERAL INFO

Title: 000038500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 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: -1069.46876388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0128 -3.2051 0.0013 6.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3948 -88.9839 -105.7554 3.1681 0.0065 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1069.46879640 Eh
Zero-point correction 0.185417 Eh
Thermal correction to Energy 0.197827 Eh
Thermal correction to Enthalpy 0.198771 Eh
Thermal correction to Gibbs Free Energy 0.146760 Eh
Sum of electronic and zero-point Energies -1069.283379 Eh
Sum of electronic and thermal Energies -1069.270970 Eh
Sum of electronic and thermal Enthalpies -1069.270025 Eh
Sum of electronic and thermal Free Energies -1069.322037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1663 2.8982 0.0013 6.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2209 -88.3973 -105.7564 2.4197 -0.0069 0.0011

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