GENERAL INFO

Title: 000178223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 2 Cl 3 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: -2015.38425015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2318 1.1901 0.0001 1.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6074 -142.3566 -149.1641 -1.8923 -0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2015.38424557 Eh
Zero-point correction 0.114228 Eh
Thermal correction to Energy 0.131456 Eh
Thermal correction to Enthalpy 0.132400 Eh
Thermal correction to Gibbs Free Energy 0.065866 Eh
Sum of electronic and zero-point Energies -2015.270017 Eh
Sum of electronic and thermal Energies -2015.252789 Eh
Sum of electronic and thermal Enthalpies -2015.251845 Eh
Sum of electronic and thermal Free Energies -2015.318380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2570 -1.1850 -0.0001 1.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0148 -142.3298 -149.1643 1.1052 0.0007 0.0001

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