GENERAL INFO

Title: 000166411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Br 1 N 2 O 4
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: -1309.98432199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3149 4.6365 0.6004 4.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9400 -171.7228 -189.1153 15.2450 -0.0449 -8.7751

JOB |

Energies

Energy Value Units
SCF Done: -1309.98432955 Eh
Zero-point correction 0.367611 Eh
Thermal correction to Energy 0.395007 Eh
Thermal correction to Enthalpy 0.395951 Eh
Thermal correction to Gibbs Free Energy 0.305715 Eh
Sum of electronic and zero-point Energies -1309.616719 Eh
Sum of electronic and thermal Energies -1309.589323 Eh
Sum of electronic and thermal Enthalpies -1309.588379 Eh
Sum of electronic and thermal Free Energies -1309.678614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0334 4.6280 -0.7338 4.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0005 -173.0939 -189.6608 -17.7000 1.9180 7.8831

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