GENERAL INFO

Title: 000014629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -716.547002928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6564 -0.2676 0.5326 0.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9110 -111.5983 -107.2165 -2.0134 -0.4831 -1.2701

JOB |

Energies

Energy Value Units
SCF Done: -716.547015525 Eh
Zero-point correction 0.379332 Eh
Thermal correction to Energy 0.396450 Eh
Thermal correction to Enthalpy 0.397394 Eh
Thermal correction to Gibbs Free Energy 0.335060 Eh
Sum of electronic and zero-point Energies -716.167684 Eh
Sum of electronic and thermal Energies -716.150565 Eh
Sum of electronic and thermal Enthalpies -716.149621 Eh
Sum of electronic and thermal Free Energies -716.211955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6537 -0.5679 -0.1917 0.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0823 -106.9637 -111.9233 0.0639 -2.0667 0.5486

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