GENERAL INFO

Title: 000287359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8HCl4NO3
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: -2425.00649108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2107 -0.0001 -1.7026 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9918 -129.7705 -114.0348 -0.0018 7.9461 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2425.00649306 Eh
Zero-point correction 0.076386 Eh
Thermal correction to Energy 0.091256 Eh
Thermal correction to Enthalpy 0.092200 Eh
Thermal correction to Gibbs Free Energy 0.033191 Eh
Sum of electronic and zero-point Energies -2424.930107 Eh
Sum of electronic and thermal Energies -2424.915238 Eh
Sum of electronic and thermal Enthalpies -2424.914293 Eh
Sum of electronic and thermal Free Energies -2424.973302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1884 0.0000 1.7183 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0489 -129.7704 -114.2720 0.0002 8.8670 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License