GENERAL INFO

Title: 000116598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 2
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: -735.339456034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6219 0.4957 0.3562 10.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4118 -88.3834 -103.9456 4.9093 3.6995 0.6632

JOB |

Energies

Energy Value Units
SCF Done: -735.339580054 Eh
Zero-point correction 0.425215 Eh
Thermal correction to Energy 0.445628 Eh
Thermal correction to Enthalpy 0.446572 Eh
Thermal correction to Gibbs Free Energy 0.376325 Eh
Sum of electronic and zero-point Energies -734.914365 Eh
Sum of electronic and thermal Energies -734.893952 Eh
Sum of electronic and thermal Enthalpies -734.893008 Eh
Sum of electronic and thermal Free Energies -734.963255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6012 0.5833 0.2720 9.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3990 -88.6699 -103.9574 5.0651 3.6197 -0.3311

Report data Creative Commons License
This HTML file Creative Commons License