GENERAL INFO

Title: 000045329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Br 1 N 2 O 1
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: -934.618632579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4364 2.0182 1.4353 4.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4015 -140.7722 -141.2039 17.4949 -4.5520 0.6919

JOB |

Energies

Energy Value Units
SCF Done: -934.618655351 Eh
Zero-point correction 0.378427 Eh
Thermal correction to Energy 0.400126 Eh
Thermal correction to Enthalpy 0.401070 Eh
Thermal correction to Gibbs Free Energy 0.321878 Eh
Sum of electronic and zero-point Energies -934.240228 Eh
Sum of electronic and thermal Energies -934.218530 Eh
Sum of electronic and thermal Enthalpies -934.217585 Eh
Sum of electronic and thermal Free Energies -934.296777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7004 1.1721 -1.6953 4.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0907 -133.5935 -140.8578 -13.0466 -4.0646 -0.6134

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