GENERAL INFO

Title: 000096735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 O 2
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: -698.238191899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0726 -5.8521 0.4412 5.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4081 -95.3597 -102.0567 -2.2576 11.6694 0.6618

JOB |

Energies

Energy Value Units
SCF Done: -698.238209188 Eh
Zero-point correction 0.203225 Eh
Thermal correction to Energy 0.218402 Eh
Thermal correction to Enthalpy 0.219346 Eh
Thermal correction to Gibbs Free Energy 0.158761 Eh
Sum of electronic and zero-point Energies -698.034984 Eh
Sum of electronic and thermal Energies -698.019808 Eh
Sum of electronic and thermal Enthalpies -698.018863 Eh
Sum of electronic and thermal Free Energies -698.079448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6426 5.2401 0.0431 5.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9476 -90.4746 -101.2510 4.8974 -10.6410 4.4536

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