GENERAL INFO

Title: 000213322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14BrNO2
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: -911.734604970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3134 1.8554 2.5780 4.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2795 -130.4375 -130.8300 -7.2736 9.1079 -3.3886

JOB |

Energies

Energy Value Units
SCF Done: -911.734572604 Eh
Zero-point correction 0.270325 Eh
Thermal correction to Energy 0.289832 Eh
Thermal correction to Enthalpy 0.290776 Eh
Thermal correction to Gibbs Free Energy 0.219681 Eh
Sum of electronic and zero-point Energies -911.464247 Eh
Sum of electronic and thermal Energies -911.444741 Eh
Sum of electronic and thermal Enthalpies -911.443796 Eh
Sum of electronic and thermal Free Energies -911.514892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1371 0.5378 1.9149 4.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3332 -124.2000 -135.0281 -1.4511 -8.6751 6.2780

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