GENERAL INFO

Title: 000230684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrN2O2
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: -699.323347529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5340 5.4354 0.3002 6.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7052 -110.1888 -102.9395 -1.3934 1.8245 0.9206

JOB |

Energies

Energy Value Units
SCF Done: -699.323326053 Eh
Zero-point correction 0.226193 Eh
Thermal correction to Energy 0.240706 Eh
Thermal correction to Enthalpy 0.241651 Eh
Thermal correction to Gibbs Free Energy 0.183107 Eh
Sum of electronic and zero-point Energies -699.097133 Eh
Sum of electronic and thermal Energies -699.082620 Eh
Sum of electronic and thermal Enthalpies -699.081675 Eh
Sum of electronic and thermal Free Energies -699.140219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1959 -5.5342 1.1294 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0761 -109.5609 -104.3138 5.7983 -3.1576 2.8958

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