GENERAL INFO

Title: 000038312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 2 N 3 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: -1115.93462758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5113 -0.4195 1.1396 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5261 -182.9252 -183.5257 0.7438 -3.4468 -0.4389

JOB |

Energies

Energy Value Units
SCF Done: -1115.93465071 Eh
Zero-point correction 0.391810 Eh
Thermal correction to Energy 0.419855 Eh
Thermal correction to Enthalpy 0.420799 Eh
Thermal correction to Gibbs Free Energy 0.327886 Eh
Sum of electronic and zero-point Energies -1115.542841 Eh
Sum of electronic and thermal Energies -1115.514796 Eh
Sum of electronic and thermal Enthalpies -1115.513852 Eh
Sum of electronic and thermal Free Energies -1115.606764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4990 0.2027 -1.2123 1.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5487 -183.0542 -183.2691 3.6609 -4.1703 0.1240

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