GENERAL INFO

Title: 000220993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Br2O3
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: -906.266432345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 1.9756 1.9501 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6544 -149.8220 -152.6245 0.0031 -0.0122 0.9998

JOB |

Energies

Energy Value Units
SCF Done: -906.266476807 Eh
Zero-point correction 0.240073 Eh
Thermal correction to Energy 0.260887 Eh
Thermal correction to Enthalpy 0.261831 Eh
Thermal correction to Gibbs Free Energy 0.185841 Eh
Sum of electronic and zero-point Energies -906.026404 Eh
Sum of electronic and thermal Energies -906.005590 Eh
Sum of electronic and thermal Enthalpies -906.004646 Eh
Sum of electronic and thermal Free Energies -906.080636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.7265 -0.5211 2.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6524 -146.7535 -152.7518 0.0001 -0.0013 0.8084

Report data Creative Commons License
This HTML file Creative Commons License