GENERAL INFO

Title: 000063591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41542
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: -1077.67668185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6879 0.3021 -1.0543 4.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3721 -178.0718 -176.1471 5.9218 -1.7463 8.6065

JOB |

Energies

Energy Value Units
SCF Done: -1077.67659165 Eh
Zero-point correction 0.374670 Eh
Thermal correction to Energy 0.399513 Eh
Thermal correction to Enthalpy 0.400457 Eh
Thermal correction to Gibbs Free Energy 0.315859 Eh
Sum of electronic and zero-point Energies -1077.301921 Eh
Sum of electronic and thermal Energies -1077.277078 Eh
Sum of electronic and thermal Enthalpies -1077.276134 Eh
Sum of electronic and thermal Free Energies -1077.360733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6978 -0.6885 -0.7979 4.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1969 -181.3375 -173.9732 6.9819 -0.1526 -8.1744

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