GENERAL INFO

Title: 000010535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7540
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: -378.736707830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3166 0.6546 -1.4755 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2176 -66.3433 -70.5962 -3.1643 -7.1366 -3.5470

JOB |

Energies

Energy Value Units
SCF Done: -378.736633701 Eh
Zero-point correction 0.174596 Eh
Thermal correction to Energy 0.185996 Eh
Thermal correction to Enthalpy 0.186940 Eh
Thermal correction to Gibbs Free Energy 0.136740 Eh
Sum of electronic and zero-point Energies -378.562038 Eh
Sum of electronic and thermal Energies -378.550638 Eh
Sum of electronic and thermal Enthalpies -378.549694 Eh
Sum of electronic and thermal Free Energies -378.599894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3902 -0.4196 1.5416 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2458 -55.6960 -66.2604 -4.9992 -4.3705 -2.8024

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