GENERAL INFO

Title: 000290073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21BrN2O5
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: -1271.99010141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4431 6.6956 0.7258 8.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1253 -180.5767 -171.5459 13.7888 6.1702 -17.5959

JOB |

Energies

Energy Value Units
SCF Done: -1271.99012691 Eh
Zero-point correction 0.375376 Eh
Thermal correction to Energy 0.403186 Eh
Thermal correction to Enthalpy 0.404130 Eh
Thermal correction to Gibbs Free Energy 0.315055 Eh
Sum of electronic and zero-point Energies -1271.614751 Eh
Sum of electronic and thermal Energies -1271.586941 Eh
Sum of electronic and thermal Enthalpies -1271.585996 Eh
Sum of electronic and thermal Free Energies -1271.675072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4939 -7.2343 -0.7435 8.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5712 -182.0773 -169.3412 -23.9700 -10.7310 -14.8255

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