GENERAL INFO

Title: 000092669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Br 1 N 5 O 7
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: -1661.78941645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6587 -1.8732 1.4036 15.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.0895 -192.0114 -223.1917 -14.1014 32.9347 -13.8335

JOB |

Energies

Energy Value Units
SCF Done: -1661.78933988 Eh
Zero-point correction 0.397639 Eh
Thermal correction to Energy 0.431015 Eh
Thermal correction to Enthalpy 0.431959 Eh
Thermal correction to Gibbs Free Energy 0.325181 Eh
Sum of electronic and zero-point Energies -1661.391701 Eh
Sum of electronic and thermal Energies -1661.358325 Eh
Sum of electronic and thermal Enthalpies -1661.357381 Eh
Sum of electronic and thermal Free Energies -1661.464159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7005 1.6917 -1.1368 15.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8366 -204.7700 -212.2105 -40.7287 -6.0008 -21.0991

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