GENERAL INFO

Title: 000149975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1086.68921731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2655 2.9732 0.0000 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6339 -102.4650 -102.5723 0.9401 -0.0019 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1086.68918691 Eh
Zero-point correction 0.194183 Eh
Thermal correction to Energy 0.207748 Eh
Thermal correction to Enthalpy 0.208692 Eh
Thermal correction to Gibbs Free Energy 0.153485 Eh
Sum of electronic and zero-point Energies -1086.495004 Eh
Sum of electronic and thermal Energies -1086.481439 Eh
Sum of electronic and thermal Enthalpies -1086.480495 Eh
Sum of electronic and thermal Free Energies -1086.535702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5908 -2.8126 0.0000 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5117 -100.7124 -102.5717 -2.7628 0.0019 -0.0005

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