GENERAL INFO

Title: 000104092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Cl 7 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: -3578.90891800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6188 -0.4281 0.0000 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8545 -136.5607 -137.5838 0.2841 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3578.90885999 Eh
Zero-point correction 0.058745 Eh
Thermal correction to Energy 0.074206 Eh
Thermal correction to Enthalpy 0.075151 Eh
Thermal correction to Gibbs Free Energy 0.013738 Eh
Sum of electronic and zero-point Energies -3578.850115 Eh
Sum of electronic and thermal Energies -3578.834654 Eh
Sum of electronic and thermal Enthalpies -3578.833709 Eh
Sum of electronic and thermal Free Energies -3578.895122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6501 -0.1331 0.0000 2.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8074 -136.9652 -137.5834 2.2972 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License