GENERAL INFO

Title: 000030379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -678.859357256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3029 2.4101 0.2705 8.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0696 -91.9005 -90.0391 11.4507 0.3223 2.0846

JOB |

Energies

Energy Value Units
SCF Done: -678.859261621 Eh
Zero-point correction 0.388621 Eh
Thermal correction to Energy 0.405682 Eh
Thermal correction to Enthalpy 0.406626 Eh
Thermal correction to Gibbs Free Energy 0.345266 Eh
Sum of electronic and zero-point Energies -678.470641 Eh
Sum of electronic and thermal Energies -678.453579 Eh
Sum of electronic and thermal Enthalpies -678.452635 Eh
Sum of electronic and thermal Free Energies -678.513995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6046 -2.3638 0.0511 7.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0776 -91.4898 -90.8192 10.4800 0.7230 -2.5630

Report data Creative Commons License
This HTML file Creative Commons License