GENERAL INFO

Title: 000067175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 1 O 2
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: -360.485613276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6370 0.1837 0.1351 2.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9324 -53.1645 -59.9750 1.5215 4.5051 -3.0484

JOB |

Energies

Energy Value Units
SCF Done: -360.485583317 Eh
Zero-point correction 0.155213 Eh
Thermal correction to Energy 0.165891 Eh
Thermal correction to Enthalpy 0.166835 Eh
Thermal correction to Gibbs Free Energy 0.118402 Eh
Sum of electronic and zero-point Energies -360.330370 Eh
Sum of electronic and thermal Energies -360.319692 Eh
Sum of electronic and thermal Enthalpies -360.318748 Eh
Sum of electronic and thermal Free Energies -360.367182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6360 -0.2395 -0.0064 2.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9915 -52.7212 -59.9514 1.3405 -4.2703 2.3737

Report data Creative Commons License
This HTML file Creative Commons License