GENERAL INFO

Title: 000266622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrN2O5
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: -1192.34593153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9985 2.0491 4.1454 6.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5154 -169.7752 -158.4884 31.4398 -3.7178 1.2856

JOB |

Energies

Energy Value Units
SCF Done: -1192.34598038 Eh
Zero-point correction 0.298956 Eh
Thermal correction to Energy 0.322893 Eh
Thermal correction to Enthalpy 0.323837 Eh
Thermal correction to Gibbs Free Energy 0.241693 Eh
Sum of electronic and zero-point Energies -1192.047024 Eh
Sum of electronic and thermal Energies -1192.023087 Eh
Sum of electronic and thermal Enthalpies -1192.022143 Eh
Sum of electronic and thermal Free Energies -1192.104287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1902 -0.4163 -4.4320 6.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2063 -152.7238 -155.1695 -35.4368 3.7932 1.2158

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