GENERAL INFO

Title: 000230750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2Cl2O2
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: -1712.99152966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1584 0.3257 -4.3496 4.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2797 -145.3172 -163.5767 -20.3040 -1.3849 0.2998

JOB |

Energies

Energy Value Units
SCF Done: -1712.99157364 Eh
Zero-point correction 0.233732 Eh
Thermal correction to Energy 0.256519 Eh
Thermal correction to Enthalpy 0.257463 Eh
Thermal correction to Gibbs Free Energy 0.176985 Eh
Sum of electronic and zero-point Energies -1712.757841 Eh
Sum of electronic and thermal Energies -1712.735055 Eh
Sum of electronic and thermal Enthalpies -1712.734111 Eh
Sum of electronic and thermal Free Energies -1712.814589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -4.2736 0.8858 4.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4778 -158.2084 -133.2766 0.3595 2.0315 5.3862

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