GENERAL INFO

Title: 000293239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21BrN2O3
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: -1121.78675345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2221 5.3741 1.4952 6.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2130 -168.7961 -160.4628 -8.4948 2.1265 4.3974

JOB |

Energies

Energy Value Units
SCF Done: -1121.78675256 Eh
Zero-point correction 0.365729 Eh
Thermal correction to Energy 0.392071 Eh
Thermal correction to Enthalpy 0.393015 Eh
Thermal correction to Gibbs Free Energy 0.305789 Eh
Sum of electronic and zero-point Energies -1121.421023 Eh
Sum of electronic and thermal Energies -1121.394682 Eh
Sum of electronic and thermal Enthalpies -1121.393738 Eh
Sum of electronic and thermal Free Energies -1121.480964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2546 6.1625 -0.6115 6.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7666 -160.3029 -161.6701 -1.2896 3.4767 -4.7013

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