GENERAL INFO

Title: 000223318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O2
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: -602.818983444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 0.9866 -0.0006 0.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8041 -114.3936 -108.8605 -12.6777 -0.0172 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -602.819006224 Eh
Zero-point correction 0.202077 Eh
Thermal correction to Energy 0.218513 Eh
Thermal correction to Enthalpy 0.219457 Eh
Thermal correction to Gibbs Free Energy 0.154347 Eh
Sum of electronic and zero-point Energies -602.616929 Eh
Sum of electronic and thermal Energies -602.600493 Eh
Sum of electronic and thermal Enthalpies -602.599549 Eh
Sum of electronic and thermal Free Energies -602.664659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1735 0.9777 0.0029 0.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9320 -116.3467 -108.8605 12.5609 -0.0017 -0.0199

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