GENERAL INFO

Title: 000106895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -421.318369157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5178 -0.0047 -0.7726 3.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6959 -76.4931 -80.8507 0.0160 -0.2330 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -421.318366108 Eh
Zero-point correction 0.254062 Eh
Thermal correction to Energy 0.267415 Eh
Thermal correction to Enthalpy 0.268359 Eh
Thermal correction to Gibbs Free Energy 0.215097 Eh
Sum of electronic and zero-point Energies -421.064304 Eh
Sum of electronic and thermal Energies -421.050952 Eh
Sum of electronic and thermal Enthalpies -421.050007 Eh
Sum of electronic and thermal Free Energies -421.103269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5257 0.0001 0.7352 3.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9900 -76.4931 -80.8806 0.0000 0.8528 0.0000

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