GENERAL INFO

Title: 000063249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -814.579049723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 0.3453 2.0335 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3778 -137.4793 -120.5461 -1.4622 2.0843 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -814.579087888 Eh
Zero-point correction 0.249833 Eh
Thermal correction to Energy 0.266971 Eh
Thermal correction to Enthalpy 0.267915 Eh
Thermal correction to Gibbs Free Energy 0.202871 Eh
Sum of electronic and zero-point Energies -814.329255 Eh
Sum of electronic and thermal Energies -814.312117 Eh
Sum of electronic and thermal Enthalpies -814.311172 Eh
Sum of electronic and thermal Free Energies -814.376216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2270 -0.7676 1.9009 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5211 -134.4711 -121.3567 6.2943 -1.0053 -5.3117

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