GENERAL INFO

Title: 000274936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Br2Cl2NO
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: -1652.77084075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8508 1.0772 -0.8908 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1373 -147.8874 -158.7475 4.5923 -1.1878 3.6392

JOB |

Energies

Energy Value Units
SCF Done: -1652.77086577 Eh
Zero-point correction 0.199250 Eh
Thermal correction to Energy 0.218650 Eh
Thermal correction to Enthalpy 0.219594 Eh
Thermal correction to Gibbs Free Energy 0.147311 Eh
Sum of electronic and zero-point Energies -1652.571615 Eh
Sum of electronic and thermal Energies -1652.552216 Eh
Sum of electronic and thermal Enthalpies -1652.551272 Eh
Sum of electronic and thermal Free Energies -1652.623554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7562 0.7857 -1.4344 4.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2236 -146.7079 -160.6748 3.4664 -0.2240 1.1912

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