GENERAL INFO

Title: 000103834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -670.445828459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8056 -3.4034 0.2369 5.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9274 -43.6233 -41.3240 -1.2657 -2.4402 -0.4506

JOB |

Energies

Energy Value Units
SCF Done: -670.445854215 Eh
Zero-point correction 0.091626 Eh
Thermal correction to Energy 0.098619 Eh
Thermal correction to Enthalpy 0.099564 Eh
Thermal correction to Gibbs Free Energy 0.060071 Eh
Sum of electronic and zero-point Energies -670.354228 Eh
Sum of electronic and thermal Energies -670.347235 Eh
Sum of electronic and thermal Enthalpies -670.346291 Eh
Sum of electronic and thermal Free Energies -670.385784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2403 -3.9311 0.4129 5.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5589 -41.8820 -41.1773 0.6486 -2.2908 0.0899

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