GENERAL INFO

Title: 000288935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2O
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: -719.160673243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8996 -0.2078 2.3147 6.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0681 -131.4824 -131.4712 6.2980 -5.4391 -5.8031

JOB |

Energies

Energy Value Units
SCF Done: -719.160709223 Eh
Zero-point correction 0.252256 Eh
Thermal correction to Energy 0.270251 Eh
Thermal correction to Enthalpy 0.271195 Eh
Thermal correction to Gibbs Free Energy 0.201468 Eh
Sum of electronic and zero-point Energies -718.908453 Eh
Sum of electronic and thermal Energies -718.890459 Eh
Sum of electronic and thermal Enthalpies -718.889515 Eh
Sum of electronic and thermal Free Energies -718.959241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8329 -0.2122 -2.4762 6.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0837 -130.2071 -132.2649 -6.7914 1.4591 -5.7121

Report data Creative Commons License
This HTML file Creative Commons License