GENERAL INFO

Title: 000070811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -3502.79832969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5318 -1.3962 0.0017 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8545 -128.8706 -126.5520 -0.0580 -0.0006 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -3502.79832792 Eh
Zero-point correction 0.046478 Eh
Thermal correction to Energy 0.060958 Eh
Thermal correction to Enthalpy 0.061902 Eh
Thermal correction to Gibbs Free Energy 0.002446 Eh
Sum of electronic and zero-point Energies -3502.751849 Eh
Sum of electronic and thermal Energies -3502.737370 Eh
Sum of electronic and thermal Enthalpies -3502.736426 Eh
Sum of electronic and thermal Free Energies -3502.795882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 -1.3982 0.0002 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5294 -129.0498 -126.5520 0.1072 0.0002 0.0006

Report data Creative Commons License
This HTML file Creative Commons License