GENERAL INFO

Title: 000013369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -594.348560761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3337 -0.1769 0.3131 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0553 -32.9369 -29.6987 -0.8952 0.2114 -0.2555

JOB |

Energies

Energy Value Units
SCF Done: -594.348524603 Eh
Zero-point correction 0.081503 Eh
Thermal correction to Energy 0.087585 Eh
Thermal correction to Enthalpy 0.088529 Eh
Thermal correction to Gibbs Free Energy 0.052046 Eh
Sum of electronic and zero-point Energies -594.267021 Eh
Sum of electronic and thermal Energies -594.260939 Eh
Sum of electronic and thermal Enthalpies -594.259995 Eh
Sum of electronic and thermal Free Energies -594.296478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 0.1366 0.0005 3.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2443 -32.9385 -29.6639 -0.6581 0.0003 0.0026

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