GENERAL INFO

Title: 000228264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14Br4O5
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: -1350.92452010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.7837 1.9413 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7341 -199.1508 -243.7072 0.0061 0.0090 2.2903

JOB |

Energies

Energy Value Units
SCF Done: -1350.92447206 Eh
Zero-point correction 0.311533 Eh
Thermal correction to Energy 0.343164 Eh
Thermal correction to Enthalpy 0.344108 Eh
Thermal correction to Gibbs Free Energy 0.240362 Eh
Sum of electronic and zero-point Energies -1350.612939 Eh
Sum of electronic and thermal Energies -1350.581308 Eh
Sum of electronic and thermal Enthalpies -1350.580364 Eh
Sum of electronic and thermal Free Energies -1350.684110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.8996 -1.8274 2.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7274 -198.0541 -243.6548 -0.0049 -0.0067 4.4762

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