GENERAL INFO

Title: 000262960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Br2O2
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: -945.324510421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.8542 0.0004 2.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2408 -166.8154 -154.9911 0.0021 0.0272 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -945.324525903 Eh
Zero-point correction 0.256017 Eh
Thermal correction to Energy 0.276747 Eh
Thermal correction to Enthalpy 0.277691 Eh
Thermal correction to Gibbs Free Energy 0.201510 Eh
Sum of electronic and zero-point Energies -945.068509 Eh
Sum of electronic and thermal Energies -945.047779 Eh
Sum of electronic and thermal Enthalpies -945.046835 Eh
Sum of electronic and thermal Free Energies -945.123016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.8542 -0.0002 2.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2389 -171.1202 -154.9920 0.0026 0.1116 -0.0023

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