GENERAL INFO

Title: 000046991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -911.624398316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2131 0.9734 -0.3731 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4919 -138.0994 -139.7941 -0.5578 2.0833 1.3510

JOB |

Energies

Energy Value Units
SCF Done: -911.624459834 Eh
Zero-point correction 0.498286 Eh
Thermal correction to Energy 0.520599 Eh
Thermal correction to Enthalpy 0.521543 Eh
Thermal correction to Gibbs Free Energy 0.448298 Eh
Sum of electronic and zero-point Energies -911.126173 Eh
Sum of electronic and thermal Energies -911.103861 Eh
Sum of electronic and thermal Enthalpies -911.102917 Eh
Sum of electronic and thermal Free Energies -911.176162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4573 0.8818 0.3832 1.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6164 -138.1622 -139.7831 -0.1238 2.3350 -0.8104

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