GENERAL INFO

Title: 000126178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Br 1 N 5 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: -1358.29995318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6601 6.1742 -0.8588 7.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1676 -141.4728 -182.9691 -4.8632 5.2131 21.5669

JOB |

Energies

Energy Value Units
SCF Done: -1358.29984605 Eh
Zero-point correction 0.350740 Eh
Thermal correction to Energy 0.377109 Eh
Thermal correction to Enthalpy 0.378054 Eh
Thermal correction to Gibbs Free Energy 0.288716 Eh
Sum of electronic and zero-point Energies -1357.949106 Eh
Sum of electronic and thermal Energies -1357.922737 Eh
Sum of electronic and thermal Enthalpies -1357.921792 Eh
Sum of electronic and thermal Free Energies -1358.011130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8017 -7.1765 1.1055 7.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9606 -140.8332 -177.9009 -7.1815 -9.8907 19.7621

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