GENERAL INFO

Title: 000044403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 1 O 2
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: -874.842470622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 3.2568 -0.0853 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6813 -124.4691 -132.3574 16.0560 -1.9055 -6.0835

JOB |

Energies

Energy Value Units
SCF Done: -874.842411718 Eh
Zero-point correction 0.287444 Eh
Thermal correction to Energy 0.306318 Eh
Thermal correction to Enthalpy 0.307262 Eh
Thermal correction to Gibbs Free Energy 0.238548 Eh
Sum of electronic and zero-point Energies -874.554968 Eh
Sum of electronic and thermal Energies -874.536094 Eh
Sum of electronic and thermal Enthalpies -874.535149 Eh
Sum of electronic and thermal Free Energies -874.603864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -3.1060 0.9222 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7838 -125.1950 -135.4330 15.2095 -2.6377 3.5704

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