GENERAL INFO

Title: 000267245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrN2O3
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: -846.964603977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4948 -1.3593 0.0022 7.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4646 -100.2075 -120.0798 -7.1593 0.0182 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -846.964606632 Eh
Zero-point correction 0.172891 Eh
Thermal correction to Energy 0.187333 Eh
Thermal correction to Enthalpy 0.188277 Eh
Thermal correction to Gibbs Free Energy 0.130375 Eh
Sum of electronic and zero-point Energies -846.791716 Eh
Sum of electronic and thermal Energies -846.777274 Eh
Sum of electronic and thermal Enthalpies -846.776329 Eh
Sum of electronic and thermal Free Energies -846.834231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9693 -3.0746 -0.0020 7.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5089 -106.6635 -120.0793 12.7919 0.0178 0.0082

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