GENERAL INFO

Title: 000047611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 Br 1 N 1 O 3
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: -1256.76364866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2094 -0.7089 -1.0504 2.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4718 -187.8179 -184.3811 8.2414 9.9447 -22.2809

JOB |

Energies

Energy Value Units
SCF Done: -1256.76356413 Eh
Zero-point correction 0.378605 Eh
Thermal correction to Energy 0.405209 Eh
Thermal correction to Enthalpy 0.406153 Eh
Thermal correction to Gibbs Free Energy 0.315756 Eh
Sum of electronic and zero-point Energies -1256.384959 Eh
Sum of electronic and thermal Energies -1256.358356 Eh
Sum of electronic and thermal Enthalpies -1256.357411 Eh
Sum of electronic and thermal Free Energies -1256.447808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5308 -0.1647 0.2353 2.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7060 -189.0583 -169.2267 -18.6252 9.3432 12.1076

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