GENERAL INFO

Title: 000047914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -685.730982675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2718 -3.9667 -0.9920 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1787 -112.2239 -101.4160 -1.1008 3.0146 -2.6092

JOB |

Energies

Energy Value Units
SCF Done: -685.730875823 Eh
Zero-point correction 0.284181 Eh
Thermal correction to Energy 0.299190 Eh
Thermal correction to Enthalpy 0.300134 Eh
Thermal correction to Gibbs Free Energy 0.242284 Eh
Sum of electronic and zero-point Energies -685.446695 Eh
Sum of electronic and thermal Energies -685.431686 Eh
Sum of electronic and thermal Enthalpies -685.430742 Eh
Sum of electronic and thermal Free Energies -685.488592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 4.2216 0.5550 4.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8763 -110.7572 -100.7492 4.1672 -2.6390 0.2025

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