GENERAL INFO

Title: 000265859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2O3
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: -789.760540280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 -1.1017 3.0970 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0383 -114.2608 -129.1191 -0.1223 0.0117 1.9343

JOB |

Energies

Energy Value Units
SCF Done: -789.760535746 Eh
Zero-point correction 0.180800 Eh
Thermal correction to Energy 0.197496 Eh
Thermal correction to Enthalpy 0.198440 Eh
Thermal correction to Gibbs Free Energy 0.133088 Eh
Sum of electronic and zero-point Energies -789.579736 Eh
Sum of electronic and thermal Energies -789.563039 Eh
Sum of electronic and thermal Enthalpies -789.562095 Eh
Sum of electronic and thermal Free Energies -789.627448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 -1.1364 3.0844 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0401 -114.3780 -128.4722 0.0094 0.0410 2.0880

Report data Creative Commons License
This HTML file Creative Commons License