GENERAL INFO

Title: 000254930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Br2NO
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: -582.970209042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9887 1.2256 1.6690 3.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3217 -125.2209 -103.7848 7.7407 1.4138 -6.4908

JOB |

Energies

Energy Value Units
SCF Done: -582.970205061 Eh
Zero-point correction 0.217747 Eh
Thermal correction to Energy 0.233550 Eh
Thermal correction to Enthalpy 0.234494 Eh
Thermal correction to Gibbs Free Energy 0.169099 Eh
Sum of electronic and zero-point Energies -582.752459 Eh
Sum of electronic and thermal Energies -582.736655 Eh
Sum of electronic and thermal Enthalpies -582.735711 Eh
Sum of electronic and thermal Free Energies -582.801106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2556 0.2629 1.5965 3.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7820 -119.6628 -102.6523 13.9192 0.9976 -4.9741

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