GENERAL INFO

Title: 000180015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 4 N 3 O 5
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: -1406.06756973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0929 2.6487 -1.4961 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8422 -225.2666 -220.9751 4.3923 -23.8282 -2.5902

JOB |

Energies

Energy Value Units
SCF Done: -1406.06728779 Eh
Zero-point correction 0.410013 Eh
Thermal correction to Energy 0.446689 Eh
Thermal correction to Enthalpy 0.447634 Eh
Thermal correction to Gibbs Free Energy 0.330098 Eh
Sum of electronic and zero-point Energies -1405.657275 Eh
Sum of electronic and thermal Energies -1405.620598 Eh
Sum of electronic and thermal Enthalpies -1405.619654 Eh
Sum of electronic and thermal Free Energies -1405.737190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3006 -3.6959 1.8623 4.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6069 -224.1649 -229.4356 -0.4923 20.9577 6.5563

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