GENERAL INFO

Title: 000239381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18BrNO2
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: -1142.38166842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1622 -2.8143 -2.3623 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2442 -166.4060 -174.7792 7.3289 2.2679 -8.4939

JOB |

Energies

Energy Value Units
SCF Done: -1142.38168966 Eh
Zero-point correction 0.350638 Eh
Thermal correction to Energy 0.373978 Eh
Thermal correction to Enthalpy 0.374923 Eh
Thermal correction to Gibbs Free Energy 0.296630 Eh
Sum of electronic and zero-point Energies -1142.031052 Eh
Sum of electronic and thermal Energies -1142.007711 Eh
Sum of electronic and thermal Enthalpies -1142.006767 Eh
Sum of electronic and thermal Free Energies -1142.085060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5234 3.5260 1.4650 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0376 -175.1836 -160.9762 8.9981 5.3302 -0.0737

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