GENERAL INFO

Title: 000208818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Br 1 N 3 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: -1062.91354814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 -1.0039 -2.5444 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0683 -151.9401 -152.8560 -4.2828 -4.6164 -0.6089

JOB |

Energies

Energy Value Units
SCF Done: -1062.91359594 Eh
Zero-point correction 0.369248 Eh
Thermal correction to Energy 0.392608 Eh
Thermal correction to Enthalpy 0.393552 Eh
Thermal correction to Gibbs Free Energy 0.312560 Eh
Sum of electronic and zero-point Energies -1062.544348 Eh
Sum of electronic and thermal Energies -1062.520988 Eh
Sum of electronic and thermal Enthalpies -1062.520044 Eh
Sum of electronic and thermal Free Energies -1062.601036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 -1.7671 2.1298 2.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2107 -152.9559 -151.4676 5.5469 1.2142 -0.1218

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