GENERAL INFO

Title: 000206016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19BrN2O
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: -780.059091876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3171 -0.3923 -0.4060 1.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5813 -112.2075 -126.5723 10.2105 -3.6094 1.6582

JOB |

Energies

Energy Value Units
SCF Done: -780.059112003 Eh
Zero-point correction 0.308319 Eh
Thermal correction to Energy 0.328420 Eh
Thermal correction to Enthalpy 0.329364 Eh
Thermal correction to Gibbs Free Energy 0.257804 Eh
Sum of electronic and zero-point Energies -779.750793 Eh
Sum of electronic and thermal Energies -779.730692 Eh
Sum of electronic and thermal Enthalpies -779.729748 Eh
Sum of electronic and thermal Free Energies -779.801308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3362 -0.4114 -0.3138 1.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3445 -112.1497 -127.2690 10.4483 -5.2195 1.6160

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