GENERAL INFO

Title: 000246684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrCl
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: -782.575894498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1453 -0.1475 -0.0006 4.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9261 -70.9539 -78.2127 -0.8239 0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -782.575833252 Eh
Zero-point correction 0.133495 Eh
Thermal correction to Energy 0.144007 Eh
Thermal correction to Enthalpy 0.144951 Eh
Thermal correction to Gibbs Free Energy 0.096277 Eh
Sum of electronic and zero-point Energies -782.442339 Eh
Sum of electronic and thermal Energies -782.431826 Eh
Sum of electronic and thermal Enthalpies -782.430882 Eh
Sum of electronic and thermal Free Energies -782.479557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0189 -1.0276 0.0006 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8646 -71.6218 -78.2131 0.8934 0.0019 0.0001

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