GENERAL INFO

Title: 000109666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 O 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: -437.584551681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8659 -0.3846 -0.1386 2.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5899 -69.6540 -78.2665 7.8359 0.2923 0.1427

JOB |

Energies

Energy Value Units
SCF Done: -437.584534138 Eh
Zero-point correction 0.175213 Eh
Thermal correction to Energy 0.186857 Eh
Thermal correction to Enthalpy 0.187802 Eh
Thermal correction to Gibbs Free Energy 0.136524 Eh
Sum of electronic and zero-point Energies -437.409321 Eh
Sum of electronic and thermal Energies -437.397677 Eh
Sum of electronic and thermal Enthalpies -437.396733 Eh
Sum of electronic and thermal Free Energies -437.448011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8169 -0.6691 0.0044 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9591 -68.2825 -78.2867 -7.7326 0.0157 0.0138

Report data Creative Commons License
This HTML file Creative Commons License