GENERAL INFO

Title: 000157084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -738.451312764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1571 4.8571 -0.6137 5.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7664 -99.9534 -119.6704 2.3415 -1.3465 2.3557

JOB |

Energies

Energy Value Units
SCF Done: -738.451332735 Eh
Zero-point correction 0.238594 Eh
Thermal correction to Energy 0.254910 Eh
Thermal correction to Enthalpy 0.255854 Eh
Thermal correction to Gibbs Free Energy 0.191896 Eh
Sum of electronic and zero-point Energies -738.212739 Eh
Sum of electronic and thermal Energies -738.196423 Eh
Sum of electronic and thermal Enthalpies -738.195479 Eh
Sum of electronic and thermal Free Energies -738.259436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4052 4.6885 0.5991 5.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8234 -99.2156 -119.6541 4.6039 -0.6897 -2.0745

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