GENERAL INFO

Title: 000191794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Br 1 N 1 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: -1070.14985660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0888 1.8729 -0.4734 1.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2989 -143.4914 -167.5839 -10.6235 17.2892 -5.5545

JOB |

Energies

Energy Value Units
SCF Done: -1070.14968155 Eh
Zero-point correction 0.424176 Eh
Thermal correction to Energy 0.448153 Eh
Thermal correction to Enthalpy 0.449097 Eh
Thermal correction to Gibbs Free Energy 0.368504 Eh
Sum of electronic and zero-point Energies -1069.725505 Eh
Sum of electronic and thermal Energies -1069.701529 Eh
Sum of electronic and thermal Enthalpies -1069.700585 Eh
Sum of electronic and thermal Free Energies -1069.781177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2699 1.8934 -0.2845 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7217 -137.3330 -170.9970 -7.4187 14.3683 -5.0685

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