GENERAL INFO

Title: 000170945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -759.603056683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5738 2.2331 0.0827 2.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1212 -120.7971 -114.6731 -15.9610 2.2923 0.2723

JOB |

Energies

Energy Value Units
SCF Done: -759.602944596 Eh
Zero-point correction 0.484660 Eh
Thermal correction to Energy 0.508884 Eh
Thermal correction to Enthalpy 0.509828 Eh
Thermal correction to Gibbs Free Energy 0.425523 Eh
Sum of electronic and zero-point Energies -759.118285 Eh
Sum of electronic and thermal Energies -759.094061 Eh
Sum of electronic and thermal Enthalpies -759.093116 Eh
Sum of electronic and thermal Free Energies -759.177421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5848 -2.2081 -0.3296 2.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9782 -120.6216 -115.0243 -15.1536 -5.1518 -1.4496

Report data Creative Commons License
This HTML file Creative Commons License