GENERAL INFO

Title: 000223190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO3
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: -1021.67924405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6113 -2.3372 -2.8017 3.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5097 -152.4982 -139.4715 5.7592 -6.3201 -2.7370

JOB |

Energies

Energy Value Units
SCF Done: -1021.67927101 Eh
Zero-point correction 0.467738 Eh
Thermal correction to Energy 0.491909 Eh
Thermal correction to Enthalpy 0.492853 Eh
Thermal correction to Gibbs Free Energy 0.415445 Eh
Sum of electronic and zero-point Energies -1021.211533 Eh
Sum of electronic and thermal Energies -1021.187362 Eh
Sum of electronic and thermal Enthalpies -1021.186418 Eh
Sum of electronic and thermal Free Energies -1021.263826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5233 2.4189 2.7816 3.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7301 -153.4612 -139.7581 -5.0247 6.2748 -2.5153

Report data Creative Commons License
This HTML file Creative Commons License