GENERAL INFO

Title: 000069421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.460581957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6318 -3.8676 -0.0030 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9936 -119.7654 -114.5772 35.5307 0.0298 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -758.460582704 Eh
Zero-point correction 0.463613 Eh
Thermal correction to Energy 0.486824 Eh
Thermal correction to Enthalpy 0.487768 Eh
Thermal correction to Gibbs Free Energy 0.407147 Eh
Sum of electronic and zero-point Energies -757.996970 Eh
Sum of electronic and thermal Energies -757.973759 Eh
Sum of electronic and thermal Enthalpies -757.972814 Eh
Sum of electronic and thermal Free Energies -758.053436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6406 -3.8661 0.0146 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6825 -120.0485 -114.5772 35.9348 -0.1389 -0.0017

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