GENERAL INFO

Title: 000237849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Br2O2
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: -944.100992010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2088 -0.0003 -0.0001 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6737 -144.1544 -157.9509 0.0017 -0.0001 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -944.100992035 Eh
Zero-point correction 0.235633 Eh
Thermal correction to Energy 0.254327 Eh
Thermal correction to Enthalpy 0.255271 Eh
Thermal correction to Gibbs Free Energy 0.186697 Eh
Sum of electronic and zero-point Energies -943.865359 Eh
Sum of electronic and thermal Energies -943.846666 Eh
Sum of electronic and thermal Enthalpies -943.845721 Eh
Sum of electronic and thermal Free Energies -943.914295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2088 -0.0003 0.0000 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6880 -144.1544 -157.9508 -0.0003 0.0000 -0.0195

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