GENERAL INFO

Title: 000293257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26Br2O2
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: -1182.01422895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.7000 0.0020 0.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1605 -180.1917 -212.8460 -0.0109 6.4475 0.0560

JOB |

Energies

Energy Value Units
SCF Done: -1182.01427653 Eh
Zero-point correction 0.438308 Eh
Thermal correction to Energy 0.471212 Eh
Thermal correction to Enthalpy 0.472156 Eh
Thermal correction to Gibbs Free Energy 0.370273 Eh
Sum of electronic and zero-point Energies -1181.575969 Eh
Sum of electronic and thermal Energies -1181.543065 Eh
Sum of electronic and thermal Enthalpies -1181.542121 Eh
Sum of electronic and thermal Free Energies -1181.644004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0008 0.6999 0.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5190 -213.4853 -180.2159 -2.7878 -0.0004 0.0035

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