GENERAL INFO

Title: 000260322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2N2O2
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: -902.519171898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4695 -2.0303 2.4531 4.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7549 -142.7911 -153.0379 -33.1886 -19.4276 2.1550

JOB |

Energies

Energy Value Units
SCF Done: -902.519147572 Eh
Zero-point correction 0.243336 Eh
Thermal correction to Energy 0.263874 Eh
Thermal correction to Enthalpy 0.264818 Eh
Thermal correction to Gibbs Free Energy 0.191255 Eh
Sum of electronic and zero-point Energies -902.275812 Eh
Sum of electronic and thermal Energies -902.255274 Eh
Sum of electronic and thermal Enthalpies -902.254329 Eh
Sum of electronic and thermal Free Energies -902.327893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2635 -1.9740 -2.6865 4.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4779 -137.6155 -155.0717 37.6248 -13.7055 -1.1595

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