GENERAL INFO

Title: 000292979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Br2O2
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: -1026.23101432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.7835 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9458 -188.4088 -160.6143 4.8872 0.0028 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -1026.23107922 Eh
Zero-point correction 0.352004 Eh
Thermal correction to Energy 0.379196 Eh
Thermal correction to Enthalpy 0.380141 Eh
Thermal correction to Gibbs Free Energy 0.289479 Eh
Sum of electronic and zero-point Energies -1025.879075 Eh
Sum of electronic and thermal Energies -1025.851883 Eh
Sum of electronic and thermal Enthalpies -1025.850939 Eh
Sum of electronic and thermal Free Energies -1025.941600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7831 0.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6261 -186.7248 -160.5943 11.3681 -0.0005 -0.0007

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