GENERAL INFO

Title: 000012336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12839
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: -670.446106371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7481 3.3958 0.3083 3.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1913 -42.7668 -40.4108 1.6690 -5.1479 -0.3892

JOB |

Energies

Energy Value Units
SCF Done: -670.446131379 Eh
Zero-point correction 0.092547 Eh
Thermal correction to Energy 0.099341 Eh
Thermal correction to Enthalpy 0.100285 Eh
Thermal correction to Gibbs Free Energy 0.060648 Eh
Sum of electronic and zero-point Energies -670.353584 Eh
Sum of electronic and thermal Energies -670.346791 Eh
Sum of electronic and thermal Enthalpies -670.345847 Eh
Sum of electronic and thermal Free Energies -670.385483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2063 3.6266 -0.2726 3.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4543 -43.1567 -39.8405 4.4509 -4.6736 0.9442

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