GENERAL INFO

Title: 000097813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -362.447024211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 1.8766 -1.6896 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4340 -73.8268 -67.3497 6.2703 -5.1183 4.9249

JOB |

Energies

Energy Value Units
SCF Done: -362.446990813 Eh
Zero-point correction 0.172522 Eh
Thermal correction to Energy 0.182548 Eh
Thermal correction to Enthalpy 0.183492 Eh
Thermal correction to Gibbs Free Energy 0.134893 Eh
Sum of electronic and zero-point Energies -362.274469 Eh
Sum of electronic and thermal Energies -362.264443 Eh
Sum of electronic and thermal Enthalpies -362.263499 Eh
Sum of electronic and thermal Free Energies -362.312098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 2.2352 -0.0209 2.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1459 -66.8704 -65.3233 6.8056 1.6052 -2.6890

Report data Creative Commons License
This HTML file Creative Commons License