GENERAL INFO

Title: 000227254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143362
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: -762.560315723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7334 4.7061 -0.0017 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9685 -55.2613 -54.0467 -0.4380 -0.0041 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -762.560318644 Eh
Zero-point correction 0.090994 Eh
Thermal correction to Energy 0.098350 Eh
Thermal correction to Enthalpy 0.099295 Eh
Thermal correction to Gibbs Free Energy 0.058549 Eh
Sum of electronic and zero-point Energies -762.469325 Eh
Sum of electronic and thermal Energies -762.461968 Eh
Sum of electronic and thermal Enthalpies -762.461024 Eh
Sum of electronic and thermal Free Energies -762.501769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7616 4.6896 0.0006 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8944 -55.4163 -54.0467 -1.2547 -0.0019 -0.0006

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