GENERAL INFO

Title: 000238693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4Br2I2N2O4
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: -918.425034773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2543 0.0003 4.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5416 -179.6443 -173.5156 0.0012 -19.0814 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -918.425093460 Eh
Zero-point correction 0.138334 Eh
Thermal correction to Energy 0.159608 Eh
Thermal correction to Enthalpy 0.160552 Eh
Thermal correction to Gibbs Free Energy 0.080740 Eh
Sum of electronic and zero-point Energies -918.286760 Eh
Sum of electronic and thermal Energies -918.265485 Eh
Sum of electronic and thermal Enthalpies -918.264541 Eh
Sum of electronic and thermal Free Energies -918.344354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.2548 -0.0002 4.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3738 -189.0636 -191.6809 -0.0008 18.5339 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License