GENERAL INFO

Title: 000127218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -956.716119204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5866 0.1943 3.5258 4.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6715 -140.4906 -159.2151 -1.5160 15.6486 4.1862

JOB |

Energies

Energy Value Units
SCF Done: -956.716101380 Eh
Zero-point correction 0.392562 Eh
Thermal correction to Energy 0.417462 Eh
Thermal correction to Enthalpy 0.418406 Eh
Thermal correction to Gibbs Free Energy 0.332113 Eh
Sum of electronic and zero-point Energies -956.323539 Eh
Sum of electronic and thermal Energies -956.298639 Eh
Sum of electronic and thermal Enthalpies -956.297695 Eh
Sum of electronic and thermal Free Energies -956.383988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5468 -0.3827 3.5396 4.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7460 -140.0707 -159.7268 -0.3230 -18.5389 -3.5839

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