GENERAL INFO

Title: 000222506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24BrN
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: -843.496460745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8224 -2.0431 1.5966 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3652 -144.6810 -133.3173 -8.9957 3.5480 0.6144

JOB |

Energies

Energy Value Units
SCF Done: -843.496477516 Eh
Zero-point correction 0.387763 Eh
Thermal correction to Energy 0.408379 Eh
Thermal correction to Enthalpy 0.409323 Eh
Thermal correction to Gibbs Free Energy 0.332969 Eh
Sum of electronic and zero-point Energies -843.108714 Eh
Sum of electronic and thermal Energies -843.088099 Eh
Sum of electronic and thermal Enthalpies -843.087155 Eh
Sum of electronic and thermal Free Energies -843.163509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7788 1.1527 0.9953 3.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1696 -137.8908 -133.0859 -2.1387 2.1631 2.4134

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