GENERAL INFO

Title: 000134413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 N 2 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: -739.855076151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9566 -3.7140 0.1897 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4553 -102.4719 -111.3507 19.3596 -6.0487 -6.5065

JOB |

Energies

Energy Value Units
SCF Done: -739.855053990 Eh
Zero-point correction 0.273792 Eh
Thermal correction to Energy 0.292876 Eh
Thermal correction to Enthalpy 0.293820 Eh
Thermal correction to Gibbs Free Energy 0.221934 Eh
Sum of electronic and zero-point Energies -739.581262 Eh
Sum of electronic and thermal Energies -739.562178 Eh
Sum of electronic and thermal Enthalpies -739.561234 Eh
Sum of electronic and thermal Free Energies -739.633120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6274 -3.7882 -0.0201 3.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6882 -100.2403 -112.2734 20.8199 -5.4154 -6.3341

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