GENERAL INFO

Title: 000074377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 Cl 1 O 1
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: -817.279813857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8859 -2.8166 -0.0004 4.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8795 -69.5423 -75.5482 -0.0096 -0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -817.279846278 Eh
Zero-point correction 0.088577 Eh
Thermal correction to Energy 0.097654 Eh
Thermal correction to Enthalpy 0.098598 Eh
Thermal correction to Gibbs Free Energy 0.051756 Eh
Sum of electronic and zero-point Energies -817.191270 Eh
Sum of electronic and thermal Energies -817.182192 Eh
Sum of electronic and thermal Enthalpies -817.181248 Eh
Sum of electronic and thermal Free Energies -817.228090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0862 3.4509 0.0004 4.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6708 -68.9496 -75.5487 4.7175 0.0006 0.0010

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