GENERAL INFO

Title: 000259761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Br2N2O
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: -902.210477858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7893 -2.9815 -0.7961 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4462 -156.0604 -154.0650 -3.6272 -6.3354 2.7230

JOB |

Energies

Energy Value Units
SCF Done: -902.210481144 Eh
Zero-point correction 0.228749 Eh
Thermal correction to Energy 0.247480 Eh
Thermal correction to Enthalpy 0.248424 Eh
Thermal correction to Gibbs Free Energy 0.177304 Eh
Sum of electronic and zero-point Energies -901.981732 Eh
Sum of electronic and thermal Energies -901.963002 Eh
Sum of electronic and thermal Enthalpies -901.962057 Eh
Sum of electronic and thermal Free Energies -902.033177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6192 3.1620 0.3261 3.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0263 -155.8848 -155.6752 -0.2118 2.4982 2.6903

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