GENERAL INFO

Title: 000197695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1163.27588440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 -1.5282 0.8887 1.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3770 -171.9580 -170.8116 -17.5931 -5.3746 1.6018

JOB |

Energies

Energy Value Units
SCF Done: -1163.27584222 Eh
Zero-point correction 0.431362 Eh
Thermal correction to Energy 0.456365 Eh
Thermal correction to Enthalpy 0.457309 Eh
Thermal correction to Gibbs Free Energy 0.373234 Eh
Sum of electronic and zero-point Energies -1162.844480 Eh
Sum of electronic and thermal Energies -1162.819477 Eh
Sum of electronic and thermal Enthalpies -1162.818533 Eh
Sum of electronic and thermal Free Energies -1162.902608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3459 1.3099 -1.1728 1.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5632 -169.0152 -171.0134 15.7285 -1.4270 2.3354

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