GENERAL INFO

Title: 000285919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16Br2Cl2O2
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: -1867.68747418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.1476 -0.0002 0.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3919 -192.8639 -181.9536 -0.0003 -5.6051 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1867.68746935 Eh
Zero-point correction 0.305940 Eh
Thermal correction to Energy 0.330537 Eh
Thermal correction to Enthalpy 0.331482 Eh
Thermal correction to Gibbs Free Energy 0.245446 Eh
Sum of electronic and zero-point Energies -1867.381530 Eh
Sum of electronic and thermal Energies -1867.356932 Eh
Sum of electronic and thermal Enthalpies -1867.355988 Eh
Sum of electronic and thermal Free Energies -1867.442024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 0.0005 -0.0002 0.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6510 -191.6338 -181.7104 -0.0004 0.0007 -5.3920

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