GENERAL INFO

Title: 000275191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21BrN2O3
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: -1159.87636401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1876 7.6265 0.1472 7.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2173 -174.1715 -159.7483 15.9910 -2.0819 -0.6491

JOB |

Energies

Energy Value Units
SCF Done: -1159.87621435 Eh
Zero-point correction 0.379522 Eh
Thermal correction to Energy 0.402194 Eh
Thermal correction to Enthalpy 0.403138 Eh
Thermal correction to Gibbs Free Energy 0.327206 Eh
Sum of electronic and zero-point Energies -1159.496693 Eh
Sum of electronic and thermal Energies -1159.474021 Eh
Sum of electronic and thermal Enthalpies -1159.473076 Eh
Sum of electronic and thermal Free Energies -1159.549008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0673 -7.7197 -0.0818 7.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5887 -176.3193 -159.6163 22.6726 2.0768 -0.1261

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