GENERAL INFO

Title: 000005655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 1 N 2 O 1
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: -853.857369294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1716 -0.8379 1.0766 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9256 -131.0225 -130.6756 10.9894 -11.3626 -6.2512

JOB |

Energies

Energy Value Units
SCF Done: -853.857354219 Eh
Zero-point correction 0.281257 Eh
Thermal correction to Energy 0.298476 Eh
Thermal correction to Enthalpy 0.299420 Eh
Thermal correction to Gibbs Free Energy 0.234772 Eh
Sum of electronic and zero-point Energies -853.576098 Eh
Sum of electronic and thermal Energies -853.558878 Eh
Sum of electronic and thermal Enthalpies -853.557934 Eh
Sum of electronic and thermal Free Energies -853.622582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3449 0.8551 0.0035 3.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1597 -119.2124 -137.0995 -14.3033 -0.1600 0.2156

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