GENERAL INFO

Title: 000191648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 1 N 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: -378.688000736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4181 -0.0115 -0.6480 4.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0977 -58.6586 -67.3671 -10.2305 -5.4303 2.0755

JOB |

Energies

Energy Value Units
SCF Done: -378.688006034 Eh
Zero-point correction 0.174252 Eh
Thermal correction to Energy 0.185599 Eh
Thermal correction to Enthalpy 0.186543 Eh
Thermal correction to Gibbs Free Energy 0.134264 Eh
Sum of electronic and zero-point Energies -378.513754 Eh
Sum of electronic and thermal Energies -378.502408 Eh
Sum of electronic and thermal Enthalpies -378.501463 Eh
Sum of electronic and thermal Free Energies -378.553742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4496 0.3727 0.0649 4.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0625 -58.9020 -67.3133 -10.4302 1.0020 -0.3604

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