GENERAL INFO

Title: 000267239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrN2O2
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: -851.554445301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9686 -0.8598 0.4282 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6525 -111.3356 -125.2843 -6.4367 0.6825 -2.1344

JOB |

Energies

Energy Value Units
SCF Done: -851.554388714 Eh
Zero-point correction 0.246847 Eh
Thermal correction to Energy 0.264626 Eh
Thermal correction to Enthalpy 0.265570 Eh
Thermal correction to Gibbs Free Energy 0.199580 Eh
Sum of electronic and zero-point Energies -851.307541 Eh
Sum of electronic and thermal Energies -851.289763 Eh
Sum of electronic and thermal Enthalpies -851.288818 Eh
Sum of electronic and thermal Free Energies -851.354809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0039 -0.5486 0.5196 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8138 -110.8986 -125.1836 -3.6469 1.8542 -2.5665

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