GENERAL INFO

Title: 000005178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Br 2 N 10 O 2
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: -1575.49433473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 0.6709 -0.1007 0.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8818 -255.9170 -202.0528 2.4323 31.9118 4.3692

JOB |

Energies

Energy Value Units
SCF Done: -1575.49432977 Eh
Zero-point correction 0.456857 Eh
Thermal correction to Energy 0.492100 Eh
Thermal correction to Enthalpy 0.493045 Eh
Thermal correction to Gibbs Free Energy 0.379774 Eh
Sum of electronic and zero-point Energies -1575.037473 Eh
Sum of electronic and thermal Energies -1575.002229 Eh
Sum of electronic and thermal Enthalpies -1575.001285 Eh
Sum of electronic and thermal Free Energies -1575.114556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 0.6755 0.0605 0.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8577 -256.1118 -203.7357 -0.4242 33.4632 -0.7037

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