GENERAL INFO

Title: 000126063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Br 1 N 2 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: -742.031341625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4884 -2.7748 0.6324 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4979 -117.4616 -119.4979 4.3490 4.5543 2.5668

JOB |

Energies

Energy Value Units
SCF Done: -742.031317058 Eh
Zero-point correction 0.307013 Eh
Thermal correction to Energy 0.324902 Eh
Thermal correction to Enthalpy 0.325847 Eh
Thermal correction to Gibbs Free Energy 0.257345 Eh
Sum of electronic and zero-point Energies -741.724305 Eh
Sum of electronic and thermal Energies -741.706415 Eh
Sum of electronic and thermal Enthalpies -741.705470 Eh
Sum of electronic and thermal Free Energies -741.773972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2704 -3.0177 -0.1647 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5587 -119.6679 -118.0273 5.2691 5.5392 3.0408

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