GENERAL INFO

Title: 000055827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Br 1 N 2 O 4
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: -1274.28117324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4980 -1.0383 -1.6563 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8834 -141.6492 -177.5001 18.1334 -1.5963 -0.3655

JOB |

Energies

Energy Value Units
SCF Done: -1274.28122987 Eh
Zero-point correction 0.408545 Eh
Thermal correction to Energy 0.435830 Eh
Thermal correction to Enthalpy 0.436774 Eh
Thermal correction to Gibbs Free Energy 0.347901 Eh
Sum of electronic and zero-point Energies -1273.872685 Eh
Sum of electronic and thermal Energies -1273.845400 Eh
Sum of electronic and thermal Enthalpies -1273.844456 Eh
Sum of electronic and thermal Free Energies -1273.933329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9849 -0.6467 -1.6370 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9589 -137.7521 -177.4903 -2.9905 -8.0421 4.3346

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