GENERAL INFO

Title: 000063759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 1 N 2 O 2
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: -928.982907868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1655 2.8128 -1.5417 5.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2408 -144.2764 -128.9479 -5.8744 -10.1751 1.6511

JOB |

Energies

Energy Value Units
SCF Done: -928.982808975 Eh
Zero-point correction 0.278936 Eh
Thermal correction to Energy 0.299722 Eh
Thermal correction to Enthalpy 0.300666 Eh
Thermal correction to Gibbs Free Energy 0.226702 Eh
Sum of electronic and zero-point Energies -928.703873 Eh
Sum of electronic and thermal Energies -928.683087 Eh
Sum of electronic and thermal Enthalpies -928.682143 Eh
Sum of electronic and thermal Free Energies -928.756107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5098 2.0175 -1.7948 5.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7405 -140.5019 -129.7009 -6.5641 -10.3979 4.0653

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