GENERAL INFO

Title: 000070320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1
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: -437.379323209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4169 0.3845 1.8290 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0021 -70.3928 -84.5219 -2.2045 -8.8972 -2.5567

JOB |

Energies

Energy Value Units
SCF Done: -437.379300699 Eh
Zero-point correction 0.163245 Eh
Thermal correction to Energy 0.173059 Eh
Thermal correction to Enthalpy 0.174003 Eh
Thermal correction to Gibbs Free Energy 0.125856 Eh
Sum of electronic and zero-point Energies -437.216056 Eh
Sum of electronic and thermal Energies -437.206242 Eh
Sum of electronic and thermal Enthalpies -437.205298 Eh
Sum of electronic and thermal Free Energies -437.253444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6360 0.2644 1.5211 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3134 -70.2089 -81.8367 -1.3916 -6.8829 -1.9261

Report data Creative Commons License
This HTML file Creative Commons License