GENERAL INFO

Title: 000061212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 4 N 4 O 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: -2362.19618632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 4.9158 4.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9586 -95.3039 -103.6425 0.1935 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2362.19618650 Eh
Zero-point correction 0.075644 Eh
Thermal correction to Energy 0.088264 Eh
Thermal correction to Enthalpy 0.089208 Eh
Thermal correction to Gibbs Free Energy 0.032683 Eh
Sum of electronic and zero-point Energies -2362.120543 Eh
Sum of electronic and thermal Energies -2362.107922 Eh
Sum of electronic and thermal Enthalpies -2362.106978 Eh
Sum of electronic and thermal Free Energies -2362.163503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 4.9158 4.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3028 -129.9597 -104.2463 0.0144 -0.0003 0.0006

Report data Creative Commons License
This HTML file Creative Commons License