GENERAL INFO

Title: 000057964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -416.756464349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3108 1.8667 -0.4387 1.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2990 -72.4166 -69.6452 6.7344 1.5357 -4.7965

JOB |

Energies

Energy Value Units
SCF Done: -416.756447769 Eh
Zero-point correction 0.179442 Eh
Thermal correction to Energy 0.191717 Eh
Thermal correction to Enthalpy 0.192662 Eh
Thermal correction to Gibbs Free Energy 0.137483 Eh
Sum of electronic and zero-point Energies -416.577005 Eh
Sum of electronic and thermal Energies -416.564730 Eh
Sum of electronic and thermal Enthalpies -416.563786 Eh
Sum of electronic and thermal Free Energies -416.618964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -1.4768 -1.2621 1.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7084 -73.3129 -66.5222 8.6629 2.5956 1.1678

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