GENERAL INFO

Title: 000020648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -672.844003070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8518 -0.2136 -0.8514 2.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2305 -44.6988 -43.9242 -2.1233 0.4006 1.5767

JOB |

Energies

Energy Value Units
SCF Done: -672.844003941 Eh
Zero-point correction 0.137925 Eh
Thermal correction to Energy 0.146068 Eh
Thermal correction to Enthalpy 0.147012 Eh
Thermal correction to Gibbs Free Energy 0.104304 Eh
Sum of electronic and zero-point Energies -672.706079 Eh
Sum of electronic and thermal Energies -672.697936 Eh
Sum of electronic and thermal Enthalpies -672.696991 Eh
Sum of electronic and thermal Free Energies -672.739700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8676 0.2092 0.7980 2.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5162 -44.5917 -44.0466 1.8629 -0.9467 1.6314

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