GENERAL INFO

Title: 000296042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrCl
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: -974.047962090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8127 -1.7443 1.2933 2.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9350 -111.0655 -94.2688 4.9988 -0.9841 2.6167

JOB |

Energies

Energy Value Units
SCF Done: -974.047983526 Eh
Zero-point correction 0.186610 Eh
Thermal correction to Energy 0.199922 Eh
Thermal correction to Enthalpy 0.200866 Eh
Thermal correction to Gibbs Free Energy 0.143131 Eh
Sum of electronic and zero-point Energies -973.861373 Eh
Sum of electronic and thermal Energies -973.848061 Eh
Sum of electronic and thermal Enthalpies -973.847117 Eh
Sum of electronic and thermal Free Energies -973.904852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6937 -1.9384 1.1724 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7508 -108.4473 -95.1947 7.2600 -4.6384 3.8560

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