GENERAL INFO

Title: 000261776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrCl3NO
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: -2099.37372188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8714 0.3113 -2.9048 3.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3257 -147.7709 -156.3746 2.5870 -11.4991 3.2028

JOB |

Energies

Energy Value Units
SCF Done: -2099.37377853 Eh
Zero-point correction 0.198637 Eh
Thermal correction to Energy 0.218409 Eh
Thermal correction to Enthalpy 0.219353 Eh
Thermal correction to Gibbs Free Energy 0.147970 Eh
Sum of electronic and zero-point Energies -2099.175141 Eh
Sum of electronic and thermal Energies -2099.155370 Eh
Sum of electronic and thermal Enthalpies -2099.154426 Eh
Sum of electronic and thermal Free Energies -2099.225808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0335 0.2519 -2.8002 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9883 -148.9823 -157.3122 1.3611 -9.1699 6.0390

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