GENERAL INFO

Title: 000184804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 3 Cl 1 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: -1109.40130456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3644 -0.2937 0.0002 3.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1142 -134.4258 -140.5503 0.6339 0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1109.40130366 Eh
Zero-point correction 0.123547 Eh
Thermal correction to Energy 0.139690 Eh
Thermal correction to Enthalpy 0.140634 Eh
Thermal correction to Gibbs Free Energy 0.076575 Eh
Sum of electronic and zero-point Energies -1109.277757 Eh
Sum of electronic and thermal Energies -1109.261614 Eh
Sum of electronic and thermal Enthalpies -1109.260669 Eh
Sum of electronic and thermal Free Energies -1109.324729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3636 -0.3029 -0.0002 3.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6896 -134.5970 -140.5503 -1.1043 0.0006 0.0007

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