GENERAL INFO

Title: 000206246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2
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: -762.617629280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2765 -1.8160 0.0909 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4157 -48.5523 -57.0235 -6.1452 -0.4681 0.2018

JOB |

Energies

Energy Value Units
SCF Done: -762.617653610 Eh
Zero-point correction 0.093818 Eh
Thermal correction to Energy 0.100813 Eh
Thermal correction to Enthalpy 0.101757 Eh
Thermal correction to Gibbs Free Energy 0.062286 Eh
Sum of electronic and zero-point Energies -762.523835 Eh
Sum of electronic and thermal Energies -762.516841 Eh
Sum of electronic and thermal Enthalpies -762.515897 Eh
Sum of electronic and thermal Free Energies -762.555367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4963 1.1737 0.0083 4.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0761 -46.4454 -57.0404 5.4198 -0.0155 -0.0183

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