GENERAL INFO

Title: 000037225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Br 1 N 1 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: -1028.68931877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 1.5060 -0.9152 1.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6465 -138.0486 -148.6537 -3.3185 -15.5843 -5.0584

JOB |

Energies

Energy Value Units
SCF Done: -1028.68927600 Eh
Zero-point correction 0.358082 Eh
Thermal correction to Energy 0.382978 Eh
Thermal correction to Enthalpy 0.383922 Eh
Thermal correction to Gibbs Free Energy 0.298222 Eh
Sum of electronic and zero-point Energies -1028.331194 Eh
Sum of electronic and thermal Energies -1028.306298 Eh
Sum of electronic and thermal Enthalpies -1028.305354 Eh
Sum of electronic and thermal Free Energies -1028.391054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9151 1.4587 0.9549 1.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3037 -138.6011 -148.0718 4.8773 -14.6946 5.6746

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