GENERAL INFO

Title: 000141917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -323.416620536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5885 -2.0068 -0.2225 4.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2991 -56.9169 -58.2960 -4.1695 1.4435 -1.4725

JOB |

Energies

Energy Value Units
SCF Done: -323.416617189 Eh
Zero-point correction 0.161216 Eh
Thermal correction to Energy 0.169564 Eh
Thermal correction to Enthalpy 0.170508 Eh
Thermal correction to Gibbs Free Energy 0.126580 Eh
Sum of electronic and zero-point Energies -323.255401 Eh
Sum of electronic and thermal Energies -323.247054 Eh
Sum of electronic and thermal Enthalpies -323.246109 Eh
Sum of electronic and thermal Free Energies -323.290037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6359 1.8465 -0.5696 4.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3526 -56.3675 -58.3128 -1.7019 -0.9938 1.8939

Report data Creative Commons License
This HTML file Creative Commons License