GENERAL INFO

Title: 000294115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrCl
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: -821.829863069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7119 1.7360 -1.4878 3.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8621 -80.4225 -83.4630 -1.3366 -9.9137 -1.6258

JOB |

Energies

Energy Value Units
SCF Done: -821.829856996 Eh
Zero-point correction 0.163647 Eh
Thermal correction to Energy 0.174862 Eh
Thermal correction to Enthalpy 0.175806 Eh
Thermal correction to Gibbs Free Energy 0.123336 Eh
Sum of electronic and zero-point Energies -821.666210 Eh
Sum of electronic and thermal Energies -821.654995 Eh
Sum of electronic and thermal Enthalpies -821.654051 Eh
Sum of electronic and thermal Free Energies -821.706521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7673 -1.8525 1.2215 3.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4008 -79.5205 -81.0722 4.0115 7.3661 -1.4952

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