GENERAL INFO

Title: 000267146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18BrNO
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: -1029.22927599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 -0.1242 -0.4723 3.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6864 -146.5593 -164.0784 -1.9898 -8.5661 -0.1625

JOB |

Energies

Energy Value Units
SCF Done: -1029.22931150 Eh
Zero-point correction 0.340104 Eh
Thermal correction to Energy 0.362754 Eh
Thermal correction to Enthalpy 0.363698 Eh
Thermal correction to Gibbs Free Energy 0.285862 Eh
Sum of electronic and zero-point Energies -1028.889208 Eh
Sum of electronic and thermal Energies -1028.866558 Eh
Sum of electronic and thermal Enthalpies -1028.865614 Eh
Sum of electronic and thermal Free Energies -1028.943449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3811 -0.2058 -0.4245 3.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3760 -147.1830 -163.6671 -3.8142 -9.3073 -3.2173

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