GENERAL INFO

Title: 000021791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 1 N 2
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: -728.116378763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1854 1.2415 -0.0880 3.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3056 -51.6108 -48.6622 0.9942 3.9297 -3.2071

JOB |

Energies

Energy Value Units
SCF Done: -728.116362645 Eh
Zero-point correction 0.154726 Eh
Thermal correction to Energy 0.164332 Eh
Thermal correction to Enthalpy 0.165276 Eh
Thermal correction to Gibbs Free Energy 0.118551 Eh
Sum of electronic and zero-point Energies -727.961637 Eh
Sum of electronic and thermal Energies -727.952031 Eh
Sum of electronic and thermal Enthalpies -727.951087 Eh
Sum of electronic and thermal Free Energies -727.997811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2042 1.1897 -0.1213 3.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1277 -50.4099 -49.8231 -1.1218 3.9551 3.6089

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