GENERAL INFO

Title: 000262959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168022
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: -974.045329751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 -2.4554 -0.0642 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8300 -107.7799 -89.8057 0.8231 0.0097 -0.5374

JOB |

Energies

Energy Value Units
SCF Done: -974.045325239 Eh
Zero-point correction 0.186240 Eh
Thermal correction to Energy 0.198678 Eh
Thermal correction to Enthalpy 0.199622 Eh
Thermal correction to Gibbs Free Energy 0.144333 Eh
Sum of electronic and zero-point Energies -973.859085 Eh
Sum of electronic and thermal Energies -973.846648 Eh
Sum of electronic and thermal Enthalpies -973.845703 Eh
Sum of electronic and thermal Free Energies -973.900992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 2.4482 0.0135 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3346 -105.9965 -89.7912 -3.8835 0.0117 -0.1549

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