GENERAL INFO

Title: 000050668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Br 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -986.982739657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4141 -5.7346 2.9597 13.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0291 -100.5826 -129.5695 18.8303 8.9578 6.2085

JOB |

Energies

Energy Value Units
SCF Done: -986.982713400 Eh
Zero-point correction 0.354735 Eh
Thermal correction to Energy 0.377810 Eh
Thermal correction to Enthalpy 0.378754 Eh
Thermal correction to Gibbs Free Energy 0.299371 Eh
Sum of electronic and zero-point Energies -986.627979 Eh
Sum of electronic and thermal Energies -986.604903 Eh
Sum of electronic and thermal Enthalpies -986.603959 Eh
Sum of electronic and thermal Free Energies -986.683342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7484 3.8024 3.6294 16.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8937 -98.6086 -128.0892 23.4966 -2.4759 4.1766

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