GENERAL INFO

Title: 000201733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.109693498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1480 2.9568 2.2831 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3594 -133.6308 -131.1267 4.8093 2.1596 -0.3580

JOB |

Energies

Energy Value Units
SCF Done: -923.109690038 Eh
Zero-point correction 0.410133 Eh
Thermal correction to Energy 0.431739 Eh
Thermal correction to Enthalpy 0.432683 Eh
Thermal correction to Gibbs Free Energy 0.360243 Eh
Sum of electronic and zero-point Energies -922.699557 Eh
Sum of electronic and thermal Energies -922.677951 Eh
Sum of electronic and thermal Enthalpies -922.677007 Eh
Sum of electronic and thermal Free Energies -922.749447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1821 2.5923 -2.6743 3.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8598 -133.3910 -131.1822 -3.7921 2.3084 0.5881

Report data Creative Commons License
This HTML file Creative Commons License