GENERAL INFO

Title: 000106484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Br 1 N 7 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: -1580.63097832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1395 0.6549 1.2479 7.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4629 -182.6279 -215.3474 26.7873 26.8123 0.7794

JOB |

Energies

Energy Value Units
SCF Done: -1580.63104778 Eh
Zero-point correction 0.362285 Eh
Thermal correction to Energy 0.395090 Eh
Thermal correction to Enthalpy 0.396035 Eh
Thermal correction to Gibbs Free Energy 0.292380 Eh
Sum of electronic and zero-point Energies -1580.268762 Eh
Sum of electronic and thermal Energies -1580.235957 Eh
Sum of electronic and thermal Enthalpies -1580.235013 Eh
Sum of electronic and thermal Free Energies -1580.338668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1893 -0.8516 -0.7399 7.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5621 -190.6582 -210.0145 -39.4105 -15.2257 -12.9144

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