GENERAL INFO

Title: 000216181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16BrClN2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1086.01897125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3195 -0.6674 0.2634 3.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3804 -117.5096 -109.9132 -3.8477 10.3839 -0.3328

JOB |

Energies

Energy Value Units
SCF Done: -1086.01890983 Eh
Zero-point correction 0.253896 Eh
Thermal correction to Energy 0.272223 Eh
Thermal correction to Enthalpy 0.273167 Eh
Thermal correction to Gibbs Free Energy 0.204937 Eh
Sum of electronic and zero-point Energies -1085.765013 Eh
Sum of electronic and thermal Energies -1085.746687 Eh
Sum of electronic and thermal Enthalpies -1085.745743 Eh
Sum of electronic and thermal Free Energies -1085.813972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3326 -0.3097 0.5761 3.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7286 -107.7353 -114.5771 -14.1575 -2.0865 2.3664

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