GENERAL INFO

Title: 000297496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Br2O4
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: -751.914692445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1035 0.4867 -0.0281 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8606 -124.2117 -121.6242 -1.0866 -9.9419 -2.3039

JOB |

Energies

Energy Value Units
SCF Done: -751.914621537 Eh
Zero-point correction 0.188799 Eh
Thermal correction to Energy 0.206457 Eh
Thermal correction to Enthalpy 0.207401 Eh
Thermal correction to Gibbs Free Energy 0.139157 Eh
Sum of electronic and zero-point Energies -751.725823 Eh
Sum of electronic and thermal Energies -751.708164 Eh
Sum of electronic and thermal Enthalpies -751.707220 Eh
Sum of electronic and thermal Free Energies -751.775465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0984 -0.3538 -0.3941 4.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9362 -119.8690 -125.5067 -9.4399 5.6691 -0.0093

Report data Creative Commons License
This HTML file Creative Commons License