GENERAL INFO

Title: 000048356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 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: -1139.06640216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 2.6008 1.0306 2.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1352 -134.8269 -114.6813 -6.9283 -3.6842 -4.8915

JOB |

Energies

Energy Value Units
SCF Done: -1139.06637564 Eh
Zero-point correction 0.384324 Eh
Thermal correction to Energy 0.405288 Eh
Thermal correction to Enthalpy 0.406232 Eh
Thermal correction to Gibbs Free Energy 0.328838 Eh
Sum of electronic and zero-point Energies -1138.682051 Eh
Sum of electronic and thermal Energies -1138.661087 Eh
Sum of electronic and thermal Enthalpies -1138.660143 Eh
Sum of electronic and thermal Free Energies -1138.737537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 -2.5956 -0.8877 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7518 -131.7220 -114.2203 8.4700 3.7435 -3.0564

Report data Creative Commons License
This HTML file Creative Commons License