GENERAL INFO

Title: 000045012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1088.32678052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4405 0.1886 1.9122 1.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3272 -149.5078 -159.9144 -9.5691 3.3342 -11.3847

JOB |

Energies

Energy Value Units
SCF Done: -1088.32679684 Eh
Zero-point correction 0.436435 Eh
Thermal correction to Energy 0.464342 Eh
Thermal correction to Enthalpy 0.465286 Eh
Thermal correction to Gibbs Free Energy 0.373201 Eh
Sum of electronic and zero-point Energies -1087.890362 Eh
Sum of electronic and thermal Energies -1087.862455 Eh
Sum of electronic and thermal Enthalpies -1087.861511 Eh
Sum of electronic and thermal Free Energies -1087.953596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 0.1666 1.9510 1.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5923 -148.9060 -159.0205 -7.9355 1.2900 -12.0671

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