GENERAL INFO

Title: 000277056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2N2O2
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: -825.195494201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0777 0.4198 -0.0277 2.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7524 -133.5975 -139.7573 9.4387 -0.9409 0.6088

JOB |

Energies

Energy Value Units
SCF Done: -825.195480028 Eh
Zero-point correction 0.211328 Eh
Thermal correction to Energy 0.229822 Eh
Thermal correction to Enthalpy 0.230766 Eh
Thermal correction to Gibbs Free Energy 0.163732 Eh
Sum of electronic and zero-point Energies -824.984152 Eh
Sum of electronic and thermal Energies -824.965658 Eh
Sum of electronic and thermal Enthalpies -824.964714 Eh
Sum of electronic and thermal Free Energies -825.031748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 -0.6181 0.0009 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4328 -132.2438 -139.9059 -12.3567 -0.0908 0.1078

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