GENERAL INFO

Title: 000231784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24Br2O
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: -1067.62916533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0519 0.0762 -1.1943 2.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0941 -180.1824 -179.4225 -4.8481 -0.7246 -5.7692

JOB |

Energies

Energy Value Units
SCF Done: -1067.62909673 Eh
Zero-point correction 0.413186 Eh
Thermal correction to Energy 0.439835 Eh
Thermal correction to Enthalpy 0.440780 Eh
Thermal correction to Gibbs Free Energy 0.349390 Eh
Sum of electronic and zero-point Energies -1067.215910 Eh
Sum of electronic and thermal Energies -1067.189261 Eh
Sum of electronic and thermal Enthalpies -1067.188317 Eh
Sum of electronic and thermal Free Energies -1067.279706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8544 0.6934 -1.3132 2.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6260 -179.0900 -179.8869 3.3468 1.0126 4.6621

Report data Creative Commons License
This HTML file Creative Commons License