GENERAL INFO

Title: 000212324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15BrN2O2
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: -928.933336032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 0.7451 -0.7129 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9136 -150.6304 -121.9981 10.7998 -7.9177 4.6137

JOB |

Energies

Energy Value Units
SCF Done: -928.933426335 Eh
Zero-point correction 0.284239 Eh
Thermal correction to Energy 0.302582 Eh
Thermal correction to Enthalpy 0.303526 Eh
Thermal correction to Gibbs Free Energy 0.236300 Eh
Sum of electronic and zero-point Energies -928.649188 Eh
Sum of electronic and thermal Energies -928.630845 Eh
Sum of electronic and thermal Enthalpies -928.629900 Eh
Sum of electronic and thermal Free Energies -928.697126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 1.2906 0.3053 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2208 -137.1629 -126.1591 -14.8105 -10.8153 0.9250

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