GENERAL INFO

Title: 000211135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2O
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: -837.726396754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4033 2.4961 -0.0004 7.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3540 -63.1028 -59.3261 1.2582 -0.0021 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -837.726378018 Eh
Zero-point correction 0.096792 Eh
Thermal correction to Energy 0.105210 Eh
Thermal correction to Enthalpy 0.106155 Eh
Thermal correction to Gibbs Free Energy 0.062574 Eh
Sum of electronic and zero-point Energies -837.629586 Eh
Sum of electronic and thermal Energies -837.621168 Eh
Sum of electronic and thermal Enthalpies -837.620223 Eh
Sum of electronic and thermal Free Energies -837.663804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1873 -3.0637 0.0006 7.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9392 -63.6878 -59.3257 -0.1744 -0.0001 0.0002

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