GENERAL INFO

Title: 000153617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 3
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: -1085.48836486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7779 -2.0699 0.0894 2.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9761 -84.8682 -103.7020 5.7732 -0.2903 -0.7322

JOB |

Energies

Energy Value Units
SCF Done: -1085.48836302 Eh
Zero-point correction 0.174059 Eh
Thermal correction to Energy 0.186173 Eh
Thermal correction to Enthalpy 0.187117 Eh
Thermal correction to Gibbs Free Energy 0.133931 Eh
Sum of electronic and zero-point Energies -1085.314304 Eh
Sum of electronic and thermal Energies -1085.302190 Eh
Sum of electronic and thermal Enthalpies -1085.301246 Eh
Sum of electronic and thermal Free Energies -1085.354432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7724 2.0765 -0.0051 2.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7343 -84.8476 -103.7300 -4.6561 0.0230 0.0376

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