GENERAL INFO

Title: 000096870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Br 4 O 4
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: -1238.90579331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4929 9.6353 -1.8370 9.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2998 -233.6526 -205.9383 15.8536 3.3336 0.2675

JOB |

Energies

Energy Value Units
SCF Done: -1238.90568070 Eh
Zero-point correction 0.324483 Eh
Thermal correction to Energy 0.355648 Eh
Thermal correction to Enthalpy 0.356592 Eh
Thermal correction to Gibbs Free Energy 0.254818 Eh
Sum of electronic and zero-point Energies -1238.581198 Eh
Sum of electronic and thermal Energies -1238.550033 Eh
Sum of electronic and thermal Enthalpies -1238.549089 Eh
Sum of electronic and thermal Free Energies -1238.650862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7857 -9.0678 -1.3740 9.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0093 -213.5750 -205.9766 19.7090 -4.2838 2.1283

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