GENERAL INFO

Title: 000038501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24836
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: -1069.47016739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6910 -2.3858 0.0013 6.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2751 -87.9768 -105.7638 -11.2845 -0.0108 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1069.47016264 Eh
Zero-point correction 0.185437 Eh
Thermal correction to Energy 0.197833 Eh
Thermal correction to Enthalpy 0.198777 Eh
Thermal correction to Gibbs Free Energy 0.146766 Eh
Sum of electronic and zero-point Energies -1069.284726 Eh
Sum of electronic and thermal Energies -1069.272330 Eh
Sum of electronic and thermal Enthalpies -1069.271386 Eh
Sum of electronic and thermal Free Energies -1069.323396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8053 2.0928 0.0013 6.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2565 -86.3388 -105.7636 -10.3744 0.0106 -0.0043

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