GENERAL INFO

Title: 000231481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O3
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: -677.930660789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8783 3.0199 -0.0186 5.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4321 -102.9104 -117.7526 -9.6860 3.1489 3.6079

JOB |

Energies

Energy Value Units
SCF Done: -677.930600475 Eh
Zero-point correction 0.208257 Eh
Thermal correction to Energy 0.224006 Eh
Thermal correction to Enthalpy 0.224950 Eh
Thermal correction to Gibbs Free Energy 0.161202 Eh
Sum of electronic and zero-point Energies -677.722344 Eh
Sum of electronic and thermal Energies -677.706594 Eh
Sum of electronic and thermal Enthalpies -677.705650 Eh
Sum of electronic and thermal Free Energies -677.769398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1655 2.0188 -1.4706 5.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4284 -106.5773 -110.8887 0.2938 4.3616 -8.5955

Report data Creative Commons License
This HTML file Creative Commons License