GENERAL INFO

Title: 000270692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Br2NO2
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: -848.433110362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9575 2.7981 -0.0669 3.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6857 -136.4116 -144.8059 8.5582 -0.7672 -0.6503

JOB |

Energies

Energy Value Units
SCF Done: -848.433104837 Eh
Zero-point correction 0.250155 Eh
Thermal correction to Energy 0.270018 Eh
Thermal correction to Enthalpy 0.270963 Eh
Thermal correction to Gibbs Free Energy 0.198907 Eh
Sum of electronic and zero-point Energies -848.182950 Eh
Sum of electronic and thermal Energies -848.163086 Eh
Sum of electronic and thermal Enthalpies -848.162142 Eh
Sum of electronic and thermal Free Energies -848.234198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8478 2.8725 -0.0002 3.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2571 -138.3044 -144.8501 -11.5699 0.0015 0.0012

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