GENERAL INFO

Title: 000060652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1333.42401601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 -0.5151 -0.5334 1.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6435 -163.1427 -121.1680 12.4415 -18.3729 -2.2347

JOB |

Energies

Energy Value Units
SCF Done: -1333.42397609 Eh
Zero-point correction 0.263872 Eh
Thermal correction to Energy 0.281372 Eh
Thermal correction to Enthalpy 0.282316 Eh
Thermal correction to Gibbs Free Energy 0.214863 Eh
Sum of electronic and zero-point Energies -1333.160104 Eh
Sum of electronic and thermal Energies -1333.142604 Eh
Sum of electronic and thermal Enthalpies -1333.141660 Eh
Sum of electronic and thermal Free Energies -1333.209113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0816 -0.3270 -0.5234 1.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6836 -166.4265 -121.4660 3.0837 -18.7866 2.9309

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