GENERAL INFO

Title: 000178224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 3 Cl 2 O 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: -1568.78314094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2648 0.8958 0.0004 0.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2115 -142.8254 -151.9398 -0.9103 0.0008 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1568.78313983 Eh
Zero-point correction 0.113609 Eh
Thermal correction to Energy 0.131124 Eh
Thermal correction to Enthalpy 0.132068 Eh
Thermal correction to Gibbs Free Energy 0.064217 Eh
Sum of electronic and zero-point Energies -1568.669531 Eh
Sum of electronic and thermal Energies -1568.652016 Eh
Sum of electronic and thermal Enthalpies -1568.651072 Eh
Sum of electronic and thermal Free Energies -1568.718923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2610 -0.8969 -0.0004 0.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7789 -142.3500 -151.9398 -0.0606 -0.0012 -0.0011

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