GENERAL INFO

Title: 000050506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Br 1 N 2 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: -1238.14648911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9586 -0.4693 -0.1507 2.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2588 -173.5533 -185.7847 8.8831 9.9746 0.9809

JOB |

Energies

Energy Value Units
SCF Done: -1238.14636786 Eh
Zero-point correction 0.419116 Eh
Thermal correction to Energy 0.445050 Eh
Thermal correction to Enthalpy 0.445994 Eh
Thermal correction to Gibbs Free Energy 0.358922 Eh
Sum of electronic and zero-point Energies -1237.727252 Eh
Sum of electronic and thermal Energies -1237.701318 Eh
Sum of electronic and thermal Enthalpies -1237.700374 Eh
Sum of electronic and thermal Free Energies -1237.787446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 -0.1507 0.2320 2.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0123 -171.5113 -185.9950 -8.6194 10.0289 -3.2306

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