GENERAL INFO

Title: 000147438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 2 O 2
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: -753.842532482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7572 3.1199 -0.6578 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4949 -134.0207 -128.2470 0.9758 0.0261 -4.8791

JOB |

Energies

Energy Value Units
SCF Done: -753.842533899 Eh
Zero-point correction 0.203928 Eh
Thermal correction to Energy 0.221324 Eh
Thermal correction to Enthalpy 0.222268 Eh
Thermal correction to Gibbs Free Energy 0.153069 Eh
Sum of electronic and zero-point Energies -753.638606 Eh
Sum of electronic and thermal Energies -753.621210 Eh
Sum of electronic and thermal Enthalpies -753.620266 Eh
Sum of electronic and thermal Free Energies -753.689465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9073 -1.6675 -2.6147 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6082 -137.6603 -126.9753 -0.6062 0.8050 -5.0465

Report data Creative Commons License
This HTML file Creative Commons License