GENERAL INFO

Title: 000090372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 Br 6 O 4
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: -993.265889182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0028 -0.0022 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2659 -192.8298 -214.9183 0.0022 -3.5591 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -993.265897980 Eh
Zero-point correction 0.174589 Eh
Thermal correction to Energy 0.200854 Eh
Thermal correction to Enthalpy 0.201798 Eh
Thermal correction to Gibbs Free Energy 0.107476 Eh
Sum of electronic and zero-point Energies -993.091309 Eh
Sum of electronic and thermal Energies -993.065044 Eh
Sum of electronic and thermal Enthalpies -993.064100 Eh
Sum of electronic and thermal Free Energies -993.158422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0028 -0.0022 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3398 -192.8294 -214.8417 0.0022 -3.8650 0.0012

Report data Creative Commons License
This HTML file Creative Commons License