GENERAL INFO

Title: 000031629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20064
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: -1069.46898062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6316 -1.8709 -0.0007 5.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6650 -89.6531 -105.7619 9.9916 0.0048 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1069.46898231 Eh
Zero-point correction 0.185449 Eh
Thermal correction to Energy 0.197854 Eh
Thermal correction to Enthalpy 0.198798 Eh
Thermal correction to Gibbs Free Energy 0.146785 Eh
Sum of electronic and zero-point Energies -1069.283533 Eh
Sum of electronic and thermal Energies -1069.271128 Eh
Sum of electronic and thermal Enthalpies -1069.270184 Eh
Sum of electronic and thermal Free Energies -1069.322198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5503 -2.0995 -0.0007 5.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4012 -89.2915 -105.7617 10.5961 0.0048 0.0028

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