GENERAL INFO

Title: 000259683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrINO4
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: -956.134908068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4334 2.4507 -3.3881 4.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2023 -147.8340 -162.1981 -7.2717 -3.4507 4.5516

JOB |

Energies

Energy Value Units
SCF Done: -956.134933238 Eh
Zero-point correction 0.204982 Eh
Thermal correction to Energy 0.224855 Eh
Thermal correction to Enthalpy 0.225799 Eh
Thermal correction to Gibbs Free Energy 0.151569 Eh
Sum of electronic and zero-point Energies -955.929951 Eh
Sum of electronic and thermal Energies -955.910078 Eh
Sum of electronic and thermal Enthalpies -955.909134 Eh
Sum of electronic and thermal Free Energies -955.983364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8292 2.9934 -2.8322 4.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2146 -140.0398 -160.4007 -18.7374 -0.8404 8.8418

Report data Creative Commons License
This HTML file Creative Commons License