GENERAL INFO

Title: 000150844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 N 1
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: -671.598166815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4913 -0.2695 -0.8489 2.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3914 -41.8223 -44.9691 -0.6793 2.6158 -0.3145

JOB |

Energies

Energy Value Units
SCF Done: -671.598157948 Eh
Zero-point correction 0.115042 Eh
Thermal correction to Energy 0.121904 Eh
Thermal correction to Enthalpy 0.122848 Eh
Thermal correction to Gibbs Free Energy 0.083349 Eh
Sum of electronic and zero-point Energies -671.483116 Eh
Sum of electronic and thermal Energies -671.476254 Eh
Sum of electronic and thermal Enthalpies -671.475310 Eh
Sum of electronic and thermal Free Energies -671.514808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4660 0.2016 -0.9372 2.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9743 -41.7908 -44.9710 -0.8024 -2.7377 0.0037

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