GENERAL INFO

Title: 000114896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 1 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: -2002.61728586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1273 -0.0780 0.0000 0.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9076 -125.3789 -134.8406 1.1387 0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2002.61731038 Eh
Zero-point correction 0.124501 Eh
Thermal correction to Energy 0.140096 Eh
Thermal correction to Enthalpy 0.141040 Eh
Thermal correction to Gibbs Free Energy 0.079031 Eh
Sum of electronic and zero-point Energies -2002.492809 Eh
Sum of electronic and thermal Energies -2002.477214 Eh
Sum of electronic and thermal Enthalpies -2002.476270 Eh
Sum of electronic and thermal Free Energies -2002.538279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1316 -0.0702 0.0000 0.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8230 -125.6282 -134.8401 -2.5994 0.0000 0.0010

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