GENERAL INFO

Title: 000109896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84895
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: -1086.63541618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4174 2.0483 0.0602 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1883 -93.3269 -106.3963 4.9629 1.2057 -0.0491

JOB |

Energies

Energy Value Units
SCF Done: -1086.63546639 Eh
Zero-point correction 0.193691 Eh
Thermal correction to Energy 0.207526 Eh
Thermal correction to Enthalpy 0.208470 Eh
Thermal correction to Gibbs Free Energy 0.151781 Eh
Sum of electronic and zero-point Energies -1086.441775 Eh
Sum of electronic and thermal Energies -1086.427940 Eh
Sum of electronic and thermal Enthalpies -1086.426996 Eh
Sum of electronic and thermal Free Energies -1086.483685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2504 -2.3772 -0.0013 4.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9708 -91.2500 -106.4252 8.6178 0.0134 0.0090

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