GENERAL INFO

Title: 000156305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -873.760268718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5391 0.6926 0.5867 1.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6846 -131.9172 -130.4702 2.3019 -7.2958 3.0557

JOB |

Energies

Energy Value Units
SCF Done: -873.760094591 Eh
Zero-point correction 0.505577 Eh
Thermal correction to Energy 0.529490 Eh
Thermal correction to Enthalpy 0.530434 Eh
Thermal correction to Gibbs Free Energy 0.450614 Eh
Sum of electronic and zero-point Energies -873.254518 Eh
Sum of electronic and thermal Energies -873.230605 Eh
Sum of electronic and thermal Enthalpies -873.229661 Eh
Sum of electronic and thermal Free Energies -873.309481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5689 -0.6430 0.5631 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2074 -131.3775 -130.6617 1.9898 7.5166 -2.7414

Report data Creative Commons License
This HTML file Creative Commons License