GENERAL INFO

Title: 000148578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -804.205535217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4841 -2.8053 0.7277 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0434 -61.0727 -60.4896 2.4666 0.1728 0.1933

JOB |

Energies

Energy Value Units
SCF Done: -804.205569160 Eh
Zero-point correction 0.163846 Eh
Thermal correction to Energy 0.175014 Eh
Thermal correction to Enthalpy 0.175958 Eh
Thermal correction to Gibbs Free Energy 0.124760 Eh
Sum of electronic and zero-point Energies -804.041723 Eh
Sum of electronic and thermal Energies -804.030555 Eh
Sum of electronic and thermal Enthalpies -804.029611 Eh
Sum of electronic and thermal Free Energies -804.080809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2870 2.9102 0.6901 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2453 -61.0136 -60.6456 -6.1685 -2.5820 -0.4992

Report data Creative Commons License
This HTML file Creative Commons License