GENERAL INFO

Title: 000006468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3622
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: -716.548992452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0519 -0.3554 0.0086 0.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2741 -112.0189 -104.7381 -0.9051 -0.0169 0.0665

JOB |

Energies

Energy Value Units
SCF Done: -716.548907488 Eh
Zero-point correction 0.382562 Eh
Thermal correction to Energy 0.397940 Eh
Thermal correction to Enthalpy 0.398884 Eh
Thermal correction to Gibbs Free Energy 0.340993 Eh
Sum of electronic and zero-point Energies -716.166345 Eh
Sum of electronic and thermal Energies -716.150967 Eh
Sum of electronic and thermal Enthalpies -716.150023 Eh
Sum of electronic and thermal Free Energies -716.207914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 0.3598 -0.0030 0.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6799 -111.6242 -104.7363 1.3569 0.0312 -0.0397

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