GENERAL INFO

Title: 000162309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -677.266522233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8714 -0.1807 -0.3156 3.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4749 -103.8234 -99.2452 1.2326 3.2168 -3.7106

JOB |

Energies

Energy Value Units
SCF Done: -677.266487581 Eh
Zero-point correction 0.345867 Eh
Thermal correction to Energy 0.365201 Eh
Thermal correction to Enthalpy 0.366146 Eh
Thermal correction to Gibbs Free Energy 0.292158 Eh
Sum of electronic and zero-point Energies -676.920621 Eh
Sum of electronic and thermal Energies -676.901286 Eh
Sum of electronic and thermal Enthalpies -676.900342 Eh
Sum of electronic and thermal Free Energies -676.974329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8600 0.3759 -0.2776 3.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3313 -104.6310 -98.5893 2.5675 -2.8473 3.3626

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