GENERAL INFO

Title: 000188471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Br 1 Cl 2
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: -1511.93135996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1273 -0.7956 0.1753 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3056 -140.9011 -116.8077 -6.8764 3.7933 -0.1470

JOB |

Energies

Energy Value Units
SCF Done: -1511.93141795 Eh
Zero-point correction 0.232617 Eh
Thermal correction to Energy 0.249942 Eh
Thermal correction to Enthalpy 0.250886 Eh
Thermal correction to Gibbs Free Energy 0.184086 Eh
Sum of electronic and zero-point Energies -1511.698801 Eh
Sum of electronic and thermal Energies -1511.681476 Eh
Sum of electronic and thermal Enthalpies -1511.680531 Eh
Sum of electronic and thermal Free Energies -1511.747332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9662 1.1280 0.2276 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3275 -139.6411 -116.6550 -5.0587 -3.4823 0.3829

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