GENERAL INFO

Title: 000133783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Br 2 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: -1178.89772024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6039 -0.0003 0.0018 0.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9361 -226.2229 -186.7742 0.0240 0.0131 -5.2560

JOB |

Energies

Energy Value Units
SCF Done: -1178.89767536 Eh
Zero-point correction 0.407223 Eh
Thermal correction to Energy 0.436568 Eh
Thermal correction to Enthalpy 0.437513 Eh
Thermal correction to Gibbs Free Energy 0.337885 Eh
Sum of electronic and zero-point Energies -1178.490452 Eh
Sum of electronic and thermal Energies -1178.461107 Eh
Sum of electronic and thermal Enthalpies -1178.460163 Eh
Sum of electronic and thermal Free Energies -1178.559791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6041 -0.0018 0.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6312 -158.3412 -186.3684 0.0084 -3.3809 0.0120

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