GENERAL INFO

Title: 000188755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Br 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1062.84988391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2151 3.7156 0.4742 17.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7113 -103.0232 -157.4827 8.6684 2.9073 2.9691

JOB |

Energies

Energy Value Units
SCF Done: -1062.84995337 Eh
Zero-point correction 0.353427 Eh
Thermal correction to Energy 0.374892 Eh
Thermal correction to Enthalpy 0.375836 Eh
Thermal correction to Gibbs Free Energy 0.303099 Eh
Sum of electronic and zero-point Energies -1062.496526 Eh
Sum of electronic and thermal Energies -1062.475061 Eh
Sum of electronic and thermal Enthalpies -1062.474117 Eh
Sum of electronic and thermal Free Energies -1062.546854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.8294 -2.2627 0.9726 20.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9728 -95.1022 -157.1699 13.1024 -0.9796 5.9389

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