GENERAL INFO

Title: 000228004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrCl2O2
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: -1238.81447791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9159 1.1131 -2.6940 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0612 -80.0591 -77.4278 -2.2076 -0.0104 1.1532

JOB |

Energies

Energy Value Units
SCF Done: -1238.81445020 Eh
Zero-point correction 0.086772 Eh
Thermal correction to Energy 0.097847 Eh
Thermal correction to Enthalpy 0.098791 Eh
Thermal correction to Gibbs Free Energy 0.047538 Eh
Sum of electronic and zero-point Energies -1238.727679 Eh
Sum of electronic and thermal Energies -1238.716603 Eh
Sum of electronic and thermal Enthalpies -1238.715659 Eh
Sum of electronic and thermal Free Energies -1238.766912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4438 2.1341 -2.7237 3.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0520 -67.7483 -79.8761 6.7441 0.4309 -1.1490

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