GENERAL INFO

Title: 000153612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 4
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: -1140.78828980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0276 -6.1574 0.3367 6.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1828 -96.2175 -111.0939 8.3769 0.2366 -0.3741

JOB |

Energies

Energy Value Units
SCF Done: -1140.78830772 Eh
Zero-point correction 0.190082 Eh
Thermal correction to Energy 0.203783 Eh
Thermal correction to Enthalpy 0.204727 Eh
Thermal correction to Gibbs Free Energy 0.148469 Eh
Sum of electronic and zero-point Energies -1140.598226 Eh
Sum of electronic and thermal Energies -1140.584524 Eh
Sum of electronic and thermal Enthalpies -1140.583580 Eh
Sum of electronic and thermal Free Energies -1140.639838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4973 5.9126 0.0458 6.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4316 -92.9839 -111.1067 7.4520 -0.1603 0.0240

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