GENERAL INFO

Title: 000002447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 N 2 O 2
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: -507.979527651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -0.7849 5.0102 5.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5406 -78.1476 -76.7450 11.8136 -13.9153 1.6551

JOB |

Energies

Energy Value Units
SCF Done: -507.979496421 Eh
Zero-point correction 0.172441 Eh
Thermal correction to Energy 0.185716 Eh
Thermal correction to Enthalpy 0.186661 Eh
Thermal correction to Gibbs Free Energy 0.130567 Eh
Sum of electronic and zero-point Energies -507.807056 Eh
Sum of electronic and thermal Energies -507.793780 Eh
Sum of electronic and thermal Enthalpies -507.792836 Eh
Sum of electronic and thermal Free Energies -507.848929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5048 -3.6099 -3.5276 5.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5192 -77.5062 -77.6140 -20.5636 -5.0565 -2.1033

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