GENERAL INFO

Title: 000283714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7BrCl2O2
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: -1620.61380120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3260 -1.4246 1.2204 2.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9286 -122.7627 -133.5012 -5.4979 -1.4130 6.5092

JOB |

Energies

Energy Value Units
SCF Done: -1620.61379847 Eh
Zero-point correction 0.169154 Eh
Thermal correction to Energy 0.185501 Eh
Thermal correction to Enthalpy 0.186445 Eh
Thermal correction to Gibbs Free Energy 0.122518 Eh
Sum of electronic and zero-point Energies -1620.444645 Eh
Sum of electronic and thermal Energies -1620.428298 Eh
Sum of electronic and thermal Enthalpies -1620.427354 Eh
Sum of electronic and thermal Free Energies -1620.491281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3508 1.4663 -1.1417 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7447 -122.7165 -132.1424 7.4442 2.1212 6.1301

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