GENERAL INFO

Title: 000059313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 3 O 2
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: -942.971858891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5692 -0.1937 0.9320 6.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4773 -127.7354 -135.2951 -8.8703 20.3830 6.5122

JOB |

Energies

Energy Value Units
SCF Done: -942.971790022 Eh
Zero-point correction 0.474703 Eh
Thermal correction to Energy 0.501706 Eh
Thermal correction to Enthalpy 0.502650 Eh
Thermal correction to Gibbs Free Energy 0.414647 Eh
Sum of electronic and zero-point Energies -942.497088 Eh
Sum of electronic and thermal Energies -942.470084 Eh
Sum of electronic and thermal Enthalpies -942.469140 Eh
Sum of electronic and thermal Free Energies -942.557143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4803 1.1254 0.8967 6.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0522 -123.9606 -137.6310 -1.9774 21.1156 -0.0187

Report data Creative Commons License
This HTML file Creative Commons License