GENERAL INFO

Title: 000188451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 2 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: -677.719112289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2433 0.0290 1.4495 5.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9875 -108.8305 -117.7406 -8.9319 3.2289 6.8859

JOB |

Energies

Energy Value Units
SCF Done: -677.719077919 Eh
Zero-point correction 0.193009 Eh
Thermal correction to Energy 0.208798 Eh
Thermal correction to Enthalpy 0.209742 Eh
Thermal correction to Gibbs Free Energy 0.145841 Eh
Sum of electronic and zero-point Energies -677.526069 Eh
Sum of electronic and thermal Energies -677.510280 Eh
Sum of electronic and thermal Enthalpies -677.509336 Eh
Sum of electronic and thermal Free Energies -677.573237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2407 0.4522 -1.3881 5.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8718 -106.3498 -119.8273 7.9652 2.5683 -4.5678

Report data Creative Commons License
This HTML file Creative Commons License