GENERAL INFO

Title: 000117085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108697
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: -803.049462937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6750 0.5300 -0.6413 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6798 -54.2694 -61.2809 -2.3329 0.7408 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -803.049467600 Eh
Zero-point correction 0.143830 Eh
Thermal correction to Energy 0.153119 Eh
Thermal correction to Enthalpy 0.154063 Eh
Thermal correction to Gibbs Free Energy 0.108059 Eh
Sum of electronic and zero-point Energies -802.905638 Eh
Sum of electronic and thermal Energies -802.896349 Eh
Sum of electronic and thermal Enthalpies -802.895404 Eh
Sum of electronic and thermal Free Energies -802.941409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6839 -0.4602 0.6712 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6698 -54.0908 -61.3079 1.7930 -1.3142 0.3316

Report data Creative Commons License
This HTML file Creative Commons License