GENERAL INFO

Title: 000268292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Br2NO
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: -581.797011717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7338 0.2118 -0.7265 4.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8401 -92.4501 -115.7414 4.4457 -1.1572 2.6884

JOB |

Energies

Energy Value Units
SCF Done: -581.797018347 Eh
Zero-point correction 0.195415 Eh
Thermal correction to Energy 0.209911 Eh
Thermal correction to Enthalpy 0.210856 Eh
Thermal correction to Gibbs Free Energy 0.152881 Eh
Sum of electronic and zero-point Energies -581.601603 Eh
Sum of electronic and thermal Energies -581.587107 Eh
Sum of electronic and thermal Enthalpies -581.586163 Eh
Sum of electronic and thermal Free Energies -581.644137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7836 -2.0956 -2.0668 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7224 -106.3416 -101.3452 9.0669 -4.9570 -8.4485

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