GENERAL INFO

Title: 000256750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17BrN2O
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: -1045.28636948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6154 -2.5654 -1.7474 5.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4327 -160.5138 -151.5059 8.1546 1.1779 5.8745

JOB |

Energies

Energy Value Units
SCF Done: -1045.28636197 Eh
Zero-point correction 0.330348 Eh
Thermal correction to Energy 0.351822 Eh
Thermal correction to Enthalpy 0.352766 Eh
Thermal correction to Gibbs Free Energy 0.276617 Eh
Sum of electronic and zero-point Energies -1044.956014 Eh
Sum of electronic and thermal Energies -1044.934540 Eh
Sum of electronic and thermal Enthalpies -1044.933596 Eh
Sum of electronic and thermal Free Energies -1045.009745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0555 1.8573 -1.3904 5.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6460 -152.8979 -153.1429 9.5421 2.6153 -7.4821

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