GENERAL INFO

Title: 000261766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2
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: -565.524338105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -1.6025 -0.0934 1.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1220 -100.8002 -125.1030 -0.0388 0.2260 1.5812

JOB |

Energies

Energy Value Units
SCF Done: -565.524230925 Eh
Zero-point correction 0.192871 Eh
Thermal correction to Energy 0.206548 Eh
Thermal correction to Enthalpy 0.207493 Eh
Thermal correction to Gibbs Free Energy 0.150211 Eh
Sum of electronic and zero-point Energies -565.331359 Eh
Sum of electronic and thermal Energies -565.317682 Eh
Sum of electronic and thermal Enthalpies -565.316738 Eh
Sum of electronic and thermal Free Energies -565.374020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.4252 -0.7394 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1218 -103.9921 -119.5267 -0.0130 -0.0207 -10.9651

Report data Creative Commons License
This HTML file Creative Commons License