GENERAL INFO

Title: 000104005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Br 1 N 6 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: -1604.86520593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0197 -2.4231 -2.1537 12.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7502 -209.8313 -212.9110 -1.3706 -14.5163 -3.5870

JOB |

Energies

Energy Value Units
SCF Done: -1604.86520338 Eh
Zero-point correction 0.412110 Eh
Thermal correction to Energy 0.445074 Eh
Thermal correction to Enthalpy 0.446018 Eh
Thermal correction to Gibbs Free Energy 0.341576 Eh
Sum of electronic and zero-point Energies -1604.453093 Eh
Sum of electronic and thermal Energies -1604.420130 Eh
Sum of electronic and thermal Enthalpies -1604.419185 Eh
Sum of electronic and thermal Free Energies -1604.523627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0421 -2.1256 -2.3390 12.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7177 -215.3305 -210.1195 12.2732 -1.5721 -4.2073

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