GENERAL INFO

Title: 000265861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2IO
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: -611.033775581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1557 3.0624 -0.0006 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6652 -129.4371 -133.7692 2.5349 -0.0003 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -611.033719992 Eh
Zero-point correction 0.135407 Eh
Thermal correction to Energy 0.150086 Eh
Thermal correction to Enthalpy 0.151030 Eh
Thermal correction to Gibbs Free Energy 0.089721 Eh
Sum of electronic and zero-point Energies -610.898313 Eh
Sum of electronic and thermal Energies -610.883634 Eh
Sum of electronic and thermal Enthalpies -610.882690 Eh
Sum of electronic and thermal Free Energies -610.943999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 3.0475 0.0006 3.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1986 -132.7481 -133.7686 -3.6563 -0.0006 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License