GENERAL INFO

Title: 000124920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Br 2 N 2 O 6
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: -1361.23029626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8974 1.9146 -0.6563 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7355 -166.4775 -196.0373 -12.3402 -11.7490 3.5027

JOB |

Energies

Energy Value Units
SCF Done: -1361.23025449 Eh
Zero-point correction 0.390851 Eh
Thermal correction to Energy 0.421092 Eh
Thermal correction to Enthalpy 0.422036 Eh
Thermal correction to Gibbs Free Energy 0.324028 Eh
Sum of electronic and zero-point Energies -1360.839404 Eh
Sum of electronic and thermal Energies -1360.809163 Eh
Sum of electronic and thermal Enthalpies -1360.808219 Eh
Sum of electronic and thermal Free Energies -1360.906226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3940 1.7232 1.9499 3.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9372 -164.2576 -184.9766 2.7983 -5.5795 -9.3826

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