GENERAL INFO

Title: 000286055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27BrClN3O
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: -1642.00297249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1818 -1.6112 -1.4837 7.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9386 -198.4269 -194.0504 -14.8011 -2.8331 1.5795

JOB |

Energies

Energy Value Units
SCF Done: -1642.00305336 Eh
Zero-point correction 0.461189 Eh
Thermal correction to Energy 0.489068 Eh
Thermal correction to Enthalpy 0.490012 Eh
Thermal correction to Gibbs Free Energy 0.396999 Eh
Sum of electronic and zero-point Energies -1641.541864 Eh
Sum of electronic and thermal Energies -1641.513986 Eh
Sum of electronic and thermal Enthalpies -1641.513042 Eh
Sum of electronic and thermal Free Energies -1641.606054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1966 2.1296 0.2191 7.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7873 -196.7554 -197.8912 -15.8541 -5.4806 -3.4554

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