GENERAL INFO

Title: 000248608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6BrCl3
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: -1891.62756282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 -0.7550 1.3653 1.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6868 -123.9669 -130.1911 1.5467 0.0123 4.9041

JOB |

Energies

Energy Value Units
SCF Done: -1891.62759714 Eh
Zero-point correction 0.145910 Eh
Thermal correction to Energy 0.160627 Eh
Thermal correction to Enthalpy 0.161571 Eh
Thermal correction to Gibbs Free Energy 0.101606 Eh
Sum of electronic and zero-point Energies -1891.481688 Eh
Sum of electronic and thermal Energies -1891.466970 Eh
Sum of electronic and thermal Enthalpies -1891.466026 Eh
Sum of electronic and thermal Free Energies -1891.525991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2870 0.8957 -1.2686 1.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8106 -124.3212 -128.6479 -0.9396 0.0362 4.8524

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