GENERAL INFO

Title: 000280793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrCl2O
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: -1317.08142368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1023 -1.0242 0.1473 2.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7051 -89.2722 -94.4652 4.4970 -0.6998 -1.7278

JOB |

Energies

Energy Value Units
SCF Done: -1317.08143682 Eh
Zero-point correction 0.129741 Eh
Thermal correction to Energy 0.141990 Eh
Thermal correction to Enthalpy 0.142934 Eh
Thermal correction to Gibbs Free Energy 0.088017 Eh
Sum of electronic and zero-point Energies -1316.951696 Eh
Sum of electronic and thermal Energies -1316.939447 Eh
Sum of electronic and thermal Enthalpies -1316.938503 Eh
Sum of electronic and thermal Free Energies -1316.993420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2289 -0.7221 0.0013 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8497 -88.0852 -94.9764 -2.2445 -0.0003 -0.0018

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