GENERAL INFO

Title: 000269151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrClN
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: -1182.76404882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5850 -0.3168 1.3259 2.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1974 -130.7821 -133.9497 -8.3934 9.0043 -4.9611

JOB |

Energies

Energy Value Units
SCF Done: -1182.76401307 Eh
Zero-point correction 0.247394 Eh
Thermal correction to Energy 0.265125 Eh
Thermal correction to Enthalpy 0.266069 Eh
Thermal correction to Gibbs Free Energy 0.197630 Eh
Sum of electronic and zero-point Energies -1182.516619 Eh
Sum of electronic and thermal Energies -1182.498888 Eh
Sum of electronic and thermal Enthalpies -1182.497944 Eh
Sum of electronic and thermal Free Energies -1182.566383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7440 0.7950 0.8347 2.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9777 -135.6692 -127.1188 4.4352 9.8556 3.9591

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