GENERAL INFO

Title: 000189255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Br 1 N 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: -512.222851345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7834 -1.7767 -2.6546 4.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8984 -86.2029 -89.5230 4.7857 0.8705 1.6585

JOB |

Energies

Energy Value Units
SCF Done: -512.222851731 Eh
Zero-point correction 0.231096 Eh
Thermal correction to Energy 0.245544 Eh
Thermal correction to Enthalpy 0.246488 Eh
Thermal correction to Gibbs Free Energy 0.187533 Eh
Sum of electronic and zero-point Energies -511.991755 Eh
Sum of electronic and thermal Energies -511.977308 Eh
Sum of electronic and thermal Enthalpies -511.976364 Eh
Sum of electronic and thermal Free Energies -512.035319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6390 1.5927 -0.6779 4.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6017 -81.7530 -90.2483 1.9295 0.6302 -1.3570

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