GENERAL INFO

Title: 000212884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Br2N2O3
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: -1131.09111438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4724 5.3042 -0.3183 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2221 -153.4596 -182.8264 24.7940 0.7895 -4.8254

JOB |

Energies

Energy Value Units
SCF Done: -1131.09113094 Eh
Zero-point correction 0.294232 Eh
Thermal correction to Energy 0.318334 Eh
Thermal correction to Enthalpy 0.319278 Eh
Thermal correction to Gibbs Free Energy 0.234143 Eh
Sum of electronic and zero-point Energies -1130.796899 Eh
Sum of electronic and thermal Energies -1130.772797 Eh
Sum of electronic and thermal Enthalpies -1130.771853 Eh
Sum of electronic and thermal Free Energies -1130.856988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3550 5.3714 0.4278 6.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3274 -144.9620 -183.0838 26.7253 -0.0519 0.6381

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