GENERAL INFO

Title: 000155592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Br 1 N 1 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: -722.419893987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 2.6871 -1.9987 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7586 -111.5554 -114.8296 11.4180 8.4567 0.1889

JOB |

Energies

Energy Value Units
SCF Done: -722.419870364 Eh
Zero-point correction 0.250703 Eh
Thermal correction to Energy 0.267209 Eh
Thermal correction to Enthalpy 0.268154 Eh
Thermal correction to Gibbs Free Energy 0.201165 Eh
Sum of electronic and zero-point Energies -722.169167 Eh
Sum of electronic and thermal Energies -722.152661 Eh
Sum of electronic and thermal Enthalpies -722.151717 Eh
Sum of electronic and thermal Free Energies -722.218705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1261 1.6101 -2.7789 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4508 -110.5434 -115.8390 11.9738 2.5928 -3.3809

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