GENERAL INFO

Title: 000221829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrClNO
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: -1103.30057626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5840 -0.8660 -1.8998 5.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3467 -119.7927 -109.2703 3.0506 -1.9726 0.5917

JOB |

Energies

Energy Value Units
SCF Done: -1103.30054794 Eh
Zero-point correction 0.184977 Eh
Thermal correction to Energy 0.199854 Eh
Thermal correction to Enthalpy 0.200798 Eh
Thermal correction to Gibbs Free Energy 0.138633 Eh
Sum of electronic and zero-point Energies -1103.115571 Eh
Sum of electronic and thermal Energies -1103.100694 Eh
Sum of electronic and thermal Enthalpies -1103.099750 Eh
Sum of electronic and thermal Free Energies -1103.161915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6766 1.8014 -0.5054 5.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0703 -109.9865 -120.4023 1.0983 1.4613 -0.2938

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