GENERAL INFO

Title: 000287560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrNO
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: -339.482200338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7946 0.8829 0.6531 1.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1003 -63.3928 -59.5037 -6.6369 -4.7224 -3.3303

JOB |

Energies

Energy Value Units
SCF Done: -339.482187778 Eh
Zero-point correction 0.146008 Eh
Thermal correction to Energy 0.156346 Eh
Thermal correction to Enthalpy 0.157291 Eh
Thermal correction to Gibbs Free Energy 0.109199 Eh
Sum of electronic and zero-point Energies -339.336180 Eh
Sum of electronic and thermal Energies -339.325841 Eh
Sum of electronic and thermal Enthalpies -339.324897 Eh
Sum of electronic and thermal Free Energies -339.372989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 -1.3467 0.0120 1.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0449 -55.9401 -57.6342 10.6884 -0.0251 0.0115

Report data Creative Commons License
This HTML file Creative Commons License