GENERAL INFO

Title: 000194314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.423649908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9080 3.0005 0.2615 16.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2700 -100.7211 -119.8740 12.7065 11.2775 -2.1903

JOB |

Energies

Energy Value Units
SCF Done: -885.423616873 Eh
Zero-point correction 0.417862 Eh
Thermal correction to Energy 0.439856 Eh
Thermal correction to Enthalpy 0.440800 Eh
Thermal correction to Gibbs Free Energy 0.363698 Eh
Sum of electronic and zero-point Energies -885.005755 Eh
Sum of electronic and thermal Energies -884.983761 Eh
Sum of electronic and thermal Enthalpies -884.982817 Eh
Sum of electronic and thermal Free Energies -885.059919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2617 -4.9739 0.6237 15.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5928 -87.2974 -121.9746 29.9495 1.6470 -1.1426

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