GENERAL INFO

Title: 000234122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19BrN2O2
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: -931.371713856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0469 -3.2467 -0.0134 3.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6302 -118.3282 -146.4839 19.4000 0.0294 0.2213

JOB |

Energies

Energy Value Units
SCF Done: -931.371768986 Eh
Zero-point correction 0.324529 Eh
Thermal correction to Energy 0.347008 Eh
Thermal correction to Enthalpy 0.347952 Eh
Thermal correction to Gibbs Free Energy 0.270156 Eh
Sum of electronic and zero-point Energies -931.047240 Eh
Sum of electronic and thermal Energies -931.024761 Eh
Sum of electronic and thermal Enthalpies -931.023817 Eh
Sum of electronic and thermal Free Energies -931.101613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1900 3.1517 0.0053 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6796 -115.7607 -146.4862 -13.8015 -0.0100 0.0328

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