GENERAL INFO

Title: 000225545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12BrNO
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: -378.710360990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4303 3.7401 -1.6601 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2434 -66.3797 -64.3222 -3.4466 2.3503 0.3008

JOB |

Energies

Energy Value Units
SCF Done: -378.710368269 Eh
Zero-point correction 0.174382 Eh
Thermal correction to Energy 0.185794 Eh
Thermal correction to Enthalpy 0.186738 Eh
Thermal correction to Gibbs Free Energy 0.134619 Eh
Sum of electronic and zero-point Energies -378.535986 Eh
Sum of electronic and thermal Energies -378.524575 Eh
Sum of electronic and thermal Enthalpies -378.523631 Eh
Sum of electronic and thermal Free Energies -378.575749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3635 3.8171 1.6614 6.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0202 -66.7676 -64.1819 0.0175 0.7192 -0.3485

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