GENERAL INFO

Title: 000290506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14BrNO3
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: -986.842496698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8299 -2.5608 -0.6170 2.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8583 -134.9004 -145.6925 -13.5856 4.7517 -6.1277

JOB |

Energies

Energy Value Units
SCF Done: -986.842449487 Eh
Zero-point correction 0.273345 Eh
Thermal correction to Energy 0.293925 Eh
Thermal correction to Enthalpy 0.294869 Eh
Thermal correction to Gibbs Free Energy 0.221408 Eh
Sum of electronic and zero-point Energies -986.569105 Eh
Sum of electronic and thermal Energies -986.548524 Eh
Sum of electronic and thermal Enthalpies -986.547580 Eh
Sum of electronic and thermal Free Energies -986.621042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1933 1.9122 -1.5960 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3517 -125.7272 -148.4667 -13.9913 -0.5180 -0.1893

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