GENERAL INFO

Title: 000266623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Br2NO3
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: -1000.81447950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2064 3.1083 4.6580 5.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7050 -155.1207 -162.4313 -20.1557 -13.3236 -2.3985

JOB |

Energies

Energy Value Units
SCF Done: -1000.81441406 Eh
Zero-point correction 0.286395 Eh
Thermal correction to Energy 0.309601 Eh
Thermal correction to Enthalpy 0.310545 Eh
Thermal correction to Gibbs Free Energy 0.229564 Eh
Sum of electronic and zero-point Energies -1000.528019 Eh
Sum of electronic and thermal Energies -1000.504813 Eh
Sum of electronic and thermal Enthalpies -1000.503869 Eh
Sum of electronic and thermal Free Energies -1000.584850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6330 -2.6032 -4.3711 5.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6579 -138.9209 -157.6915 18.8584 10.0571 3.3083

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