GENERAL INFO

Title: 000033124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 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: -892.419366546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 -3.9004 -0.1782 3.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2784 -78.1273 -80.9404 -1.2762 -1.2534 -0.6653

JOB |

Energies

Energy Value Units
SCF Done: -892.419442119 Eh
Zero-point correction 0.092446 Eh
Thermal correction to Energy 0.102551 Eh
Thermal correction to Enthalpy 0.103495 Eh
Thermal correction to Gibbs Free Energy 0.053693 Eh
Sum of electronic and zero-point Energies -892.326996 Eh
Sum of electronic and thermal Energies -892.316892 Eh
Sum of electronic and thermal Enthalpies -892.315947 Eh
Sum of electronic and thermal Free Energies -892.365749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9460 3.7870 -0.1081 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3726 -75.6984 -81.0291 -2.8838 0.4495 0.9788

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