GENERAL INFO

Title: 000221345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24ClN
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: -1099.81554942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7198 -2.0407 -0.3630 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4130 -109.4532 -114.3746 6.6856 0.1224 1.7582

JOB |

Energies

Energy Value Units
SCF Done: -1099.81553500 Eh
Zero-point correction 0.354050 Eh
Thermal correction to Energy 0.373500 Eh
Thermal correction to Enthalpy 0.374444 Eh
Thermal correction to Gibbs Free Energy 0.305427 Eh
Sum of electronic and zero-point Energies -1099.461485 Eh
Sum of electronic and thermal Energies -1099.442035 Eh
Sum of electronic and thermal Enthalpies -1099.441091 Eh
Sum of electronic and thermal Free Energies -1099.510108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8779 1.7866 -0.4666 3.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5552 -107.8213 -114.5101 4.6005 -0.4412 -1.3258

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