GENERAL INFO

Title: 000197483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1127.53106164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1424 0.6242 6.3032 6.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7975 -155.6092 -183.4289 3.2870 -1.7617 -7.9132

JOB |

Energies

Energy Value Units
SCF Done: -1127.53096163 Eh
Zero-point correction 0.463119 Eh
Thermal correction to Energy 0.492059 Eh
Thermal correction to Enthalpy 0.493003 Eh
Thermal correction to Gibbs Free Energy 0.400960 Eh
Sum of electronic and zero-point Energies -1127.067843 Eh
Sum of electronic and thermal Energies -1127.038903 Eh
Sum of electronic and thermal Enthalpies -1127.037959 Eh
Sum of electronic and thermal Free Energies -1127.130002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2107 -0.4898 6.0253 6.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1355 -151.9706 -181.3102 2.6327 -3.0911 -2.5877

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