GENERAL INFO

Title: 000016283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 2 N 1 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: -658.126928500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8371 1.2016 -0.5309 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3430 -128.0002 -113.4477 -8.2401 3.6478 0.8522

JOB |

Energies

Energy Value Units
SCF Done: -658.127019195 Eh
Zero-point correction 0.222330 Eh
Thermal correction to Energy 0.238952 Eh
Thermal correction to Enthalpy 0.239896 Eh
Thermal correction to Gibbs Free Energy 0.173288 Eh
Sum of electronic and zero-point Energies -657.904689 Eh
Sum of electronic and thermal Energies -657.888068 Eh
Sum of electronic and thermal Enthalpies -657.887123 Eh
Sum of electronic and thermal Free Energies -657.953731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7958 1.3046 -0.4120 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1487 -128.6009 -113.5218 -10.1233 3.3565 -0.5858

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