GENERAL INFO

Title: 000208044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Br 1 N 1 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: -646.471913943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7465 -0.2350 1.4360 2.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6832 -86.0711 -105.0434 4.0079 8.1621 -8.7239

JOB |

Energies

Energy Value Units
SCF Done: -646.471986444 Eh
Zero-point correction 0.249884 Eh
Thermal correction to Energy 0.267463 Eh
Thermal correction to Enthalpy 0.268407 Eh
Thermal correction to Gibbs Free Energy 0.202948 Eh
Sum of electronic and zero-point Energies -646.222103 Eh
Sum of electronic and thermal Energies -646.204523 Eh
Sum of electronic and thermal Enthalpies -646.203579 Eh
Sum of electronic and thermal Free Energies -646.269038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8405 0.0174 -1.3351 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9106 -86.2460 -105.1062 -2.5641 -9.4359 -9.0720

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