GENERAL INFO

Title: 000237275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Br2NO
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: -697.109235029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6020 -1.1484 -1.3485 3.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3983 -128.1810 -132.0845 -16.6760 -5.4782 -4.4803

JOB |

Energies

Energy Value Units
SCF Done: -697.109129794 Eh
Zero-point correction 0.234387 Eh
Thermal correction to Energy 0.251424 Eh
Thermal correction to Enthalpy 0.252368 Eh
Thermal correction to Gibbs Free Energy 0.185205 Eh
Sum of electronic and zero-point Energies -696.874743 Eh
Sum of electronic and thermal Energies -696.857706 Eh
Sum of electronic and thermal Enthalpies -696.856762 Eh
Sum of electronic and thermal Free Energies -696.923925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3658 1.7039 1.1853 3.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5022 -124.5343 -128.9345 20.4415 1.3939 -1.8500

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