GENERAL INFO

Title: 000288209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrCl
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: -820.636420509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 1.2448 -0.0312 1.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5230 -70.9419 -82.3760 0.4867 -0.0095 -0.2757

JOB |

Energies

Energy Value Units
SCF Done: -820.636411431 Eh
Zero-point correction 0.141778 Eh
Thermal correction to Energy 0.151026 Eh
Thermal correction to Enthalpy 0.151970 Eh
Thermal correction to Gibbs Free Energy 0.105586 Eh
Sum of electronic and zero-point Energies -820.494633 Eh
Sum of electronic and thermal Energies -820.485385 Eh
Sum of electronic and thermal Enthalpies -820.484441 Eh
Sum of electronic and thermal Free Energies -820.530825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1255 1.2390 0.0005 1.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2341 -70.6708 -82.3829 -2.3552 -0.0002 -0.0009

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