GENERAL INFO

Title: 000191095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 2 O 3
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: -1025.17753802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7300 -0.5489 -2.3088 2.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7303 -155.0767 -165.9363 1.3279 16.4681 -1.4401

JOB |

Energies

Energy Value Units
SCF Done: -1025.17750453 Eh
Zero-point correction 0.345883 Eh
Thermal correction to Energy 0.371585 Eh
Thermal correction to Enthalpy 0.372529 Eh
Thermal correction to Gibbs Free Energy 0.280850 Eh
Sum of electronic and zero-point Energies -1024.831622 Eh
Sum of electronic and thermal Energies -1024.805919 Eh
Sum of electronic and thermal Enthalpies -1024.804975 Eh
Sum of electronic and thermal Free Energies -1024.896654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1147 -0.6022 1.9461 2.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4757 -154.9167 -158.5700 3.9702 -8.4284 0.9633

Report data Creative Commons License
This HTML file Creative Commons License