GENERAL INFO

Title: 000040433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -680.891193592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0885 0.3395 -0.7656 0.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5577 -106.9079 -108.8391 -1.6856 4.2584 1.3782

JOB |

Energies

Energy Value Units
SCF Done: -680.891010336 Eh
Zero-point correction 0.420275 Eh
Thermal correction to Energy 0.436589 Eh
Thermal correction to Enthalpy 0.437533 Eh
Thermal correction to Gibbs Free Energy 0.376598 Eh
Sum of electronic and zero-point Energies -680.470736 Eh
Sum of electronic and thermal Energies -680.454421 Eh
Sum of electronic and thermal Enthalpies -680.453477 Eh
Sum of electronic and thermal Free Energies -680.514413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 0.1893 0.8155 0.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5259 -106.4519 -109.3365 0.8335 4.4017 -0.8847

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