GENERAL INFO

Title: 000078606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -803.044181213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1727 -3.7819 -0.7257 4.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2990 -56.9383 -61.7531 2.4892 0.9573 1.1903

JOB |

Energies

Energy Value Units
SCF Done: -803.044186165 Eh
Zero-point correction 0.142867 Eh
Thermal correction to Energy 0.152438 Eh
Thermal correction to Enthalpy 0.153382 Eh
Thermal correction to Gibbs Free Energy 0.107595 Eh
Sum of electronic and zero-point Energies -802.901319 Eh
Sum of electronic and thermal Energies -802.891749 Eh
Sum of electronic and thermal Enthalpies -802.890804 Eh
Sum of electronic and thermal Free Energies -802.936591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6236 3.9041 -0.7580 4.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5068 -61.2059 -61.7696 5.5151 -1.6376 -0.5072

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