GENERAL INFO

Title: 000178884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1273.10195504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3262 4.0582 -0.9059 4.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2456 -159.5642 -178.0633 3.0494 3.4801 -8.0632

JOB |

Energies

Energy Value Units
SCF Done: -1273.10196638 Eh
Zero-point correction 0.381533 Eh
Thermal correction to Energy 0.408843 Eh
Thermal correction to Enthalpy 0.409787 Eh
Thermal correction to Gibbs Free Energy 0.319859 Eh
Sum of electronic and zero-point Energies -1272.720433 Eh
Sum of electronic and thermal Energies -1272.693124 Eh
Sum of electronic and thermal Enthalpies -1272.692180 Eh
Sum of electronic and thermal Free Energies -1272.782107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 4.3245 0.5729 4.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9195 -159.8972 -179.1990 -5.9206 0.7432 7.6668

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