GENERAL INFO

Title: 000044538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 N 1 O 3
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: -831.090590214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7790 -1.9306 0.0011 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6067 -118.2652 -121.6278 15.9530 -0.0017 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -831.090656067 Eh
Zero-point correction 0.186623 Eh
Thermal correction to Energy 0.201821 Eh
Thermal correction to Enthalpy 0.202765 Eh
Thermal correction to Gibbs Free Energy 0.143320 Eh
Sum of electronic and zero-point Energies -830.904033 Eh
Sum of electronic and thermal Energies -830.888835 Eh
Sum of electronic and thermal Enthalpies -830.887891 Eh
Sum of electronic and thermal Free Energies -830.947336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9847 2.4334 -0.0011 2.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6229 -102.5106 -121.6308 -19.6965 -0.0001 -0.0023

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