GENERAL INFO

Title: 000048342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.985269903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4375 2.3624 1.0016 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5814 -86.2530 -85.0921 -5.4998 -4.0789 2.2625

JOB |

Energies

Energy Value Units
SCF Done: -494.985190845 Eh
Zero-point correction 0.220378 Eh
Thermal correction to Energy 0.233860 Eh
Thermal correction to Enthalpy 0.234805 Eh
Thermal correction to Gibbs Free Energy 0.177354 Eh
Sum of electronic and zero-point Energies -494.764813 Eh
Sum of electronic and thermal Energies -494.751330 Eh
Sum of electronic and thermal Enthalpies -494.750386 Eh
Sum of electronic and thermal Free Energies -494.807836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 2.5744 -0.3571 2.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2335 -80.7683 -86.2673 4.3422 -1.7146 -2.9033

Report data Creative Commons License
This HTML file Creative Commons License