GENERAL INFO

Title: 000105380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 Br 4 O 6
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: -1470.02141796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 -3.0900 1.6739 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8090 -218.1831 -235.9697 11.4632 -13.7350 -1.2978

JOB |

Energies

Energy Value Units
SCF Done: -1470.02143160 Eh
Zero-point correction 0.430377 Eh
Thermal correction to Energy 0.468676 Eh
Thermal correction to Enthalpy 0.469621 Eh
Thermal correction to Gibbs Free Energy 0.347719 Eh
Sum of electronic and zero-point Energies -1469.591055 Eh
Sum of electronic and thermal Energies -1469.552755 Eh
Sum of electronic and thermal Enthalpies -1469.551811 Eh
Sum of electronic and thermal Free Energies -1469.673712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3732 -3.1469 -1.5209 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9104 -218.6360 -233.9759 -10.4260 -11.3655 1.7135

Report data Creative Commons License
This HTML file Creative Commons License