GENERAL INFO

Title: 000038948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -754.595106945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4850 -0.2255 -0.5797 1.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5506 -107.7044 -118.1736 -0.2187 -2.0311 -1.1024

JOB |

Energies

Energy Value Units
SCF Done: -754.595103473 Eh
Zero-point correction 0.386078 Eh
Thermal correction to Energy 0.404010 Eh
Thermal correction to Enthalpy 0.404954 Eh
Thermal correction to Gibbs Free Energy 0.337487 Eh
Sum of electronic and zero-point Energies -754.209025 Eh
Sum of electronic and thermal Energies -754.191093 Eh
Sum of electronic and thermal Enthalpies -754.190149 Eh
Sum of electronic and thermal Free Energies -754.257617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4738 0.2675 0.5900 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8153 -107.7143 -118.2343 0.3893 2.0470 -1.0741

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