GENERAL INFO

Title: 000063897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Br 2 N 3 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: -1077.67385808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8101 -0.0747 -0.5886 4.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9316 -181.5285 -171.9185 5.6621 -1.2042 8.0263

JOB |

Energies

Energy Value Units
SCF Done: -1077.67389470 Eh
Zero-point correction 0.374370 Eh
Thermal correction to Energy 0.399433 Eh
Thermal correction to Enthalpy 0.400377 Eh
Thermal correction to Gibbs Free Energy 0.315157 Eh
Sum of electronic and zero-point Energies -1077.299524 Eh
Sum of electronic and thermal Energies -1077.274462 Eh
Sum of electronic and thermal Enthalpies -1077.273518 Eh
Sum of electronic and thermal Free Energies -1077.358737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7817 -0.3541 0.7093 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1646 -182.3106 -170.0532 -8.6648 -0.4205 -6.8093

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