GENERAL INFO

Title: 000249410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Br2ClN
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: -1197.93665184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8466 0.0837 -0.0589 1.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0287 -155.4304 -150.9037 3.4743 -0.1584 -4.8228

JOB |

Energies

Energy Value Units
SCF Done: -1197.93665005 Eh
Zero-point correction 0.284468 Eh
Thermal correction to Energy 0.304478 Eh
Thermal correction to Enthalpy 0.305422 Eh
Thermal correction to Gibbs Free Energy 0.230769 Eh
Sum of electronic and zero-point Energies -1197.652182 Eh
Sum of electronic and thermal Energies -1197.632172 Eh
Sum of electronic and thermal Enthalpies -1197.631228 Eh
Sum of electronic and thermal Free Energies -1197.705881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8480 -0.0234 0.0678 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3695 -155.4509 -150.6725 -2.5186 0.2005 -4.7163

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