GENERAL INFO

Title: 000011852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Br 5 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: -370.915040347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5712 -0.9226 0.0000 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3273 -109.0980 -117.0339 -5.4576 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -370.915040334 Eh
Zero-point correction 0.051217 Eh
Thermal correction to Energy 0.064473 Eh
Thermal correction to Enthalpy 0.065417 Eh
Thermal correction to Gibbs Free Energy 0.006775 Eh
Sum of electronic and zero-point Energies -370.863824 Eh
Sum of electronic and thermal Energies -370.850568 Eh
Sum of electronic and thermal Enthalpies -370.849624 Eh
Sum of electronic and thermal Free Energies -370.908265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5713 -0.9225 0.0000 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3587 -108.4247 -117.0339 6.0222 -0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License