GENERAL INFO

Title: 000064206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 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: -849.791313268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9174 0.3612 -2.6933 13.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2989 -111.2784 -113.4522 -1.0616 -1.4858 2.1212

JOB |

Energies

Energy Value Units
SCF Done: -849.791046038 Eh
Zero-point correction 0.462174 Eh
Thermal correction to Energy 0.482092 Eh
Thermal correction to Enthalpy 0.483036 Eh
Thermal correction to Gibbs Free Energy 0.413880 Eh
Sum of electronic and zero-point Energies -849.328872 Eh
Sum of electronic and thermal Energies -849.308954 Eh
Sum of electronic and thermal Enthalpies -849.308010 Eh
Sum of electronic and thermal Free Energies -849.377166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3421 -0.8166 -2.6223 12.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3099 -110.0222 -114.6947 -1.0695 -0.7868 0.5549

Report data Creative Commons License
This HTML file Creative Commons License