GENERAL INFO

Title: 000026361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 3
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: -1021.68244094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0862 1.5958 -0.9334 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5313 -144.3947 -142.7999 14.3811 -7.5394 3.1298

JOB |

Energies

Energy Value Units
SCF Done: -1021.68231389 Eh
Zero-point correction 0.465635 Eh
Thermal correction to Energy 0.491054 Eh
Thermal correction to Enthalpy 0.491998 Eh
Thermal correction to Gibbs Free Energy 0.405741 Eh
Sum of electronic and zero-point Energies -1021.216679 Eh
Sum of electronic and thermal Energies -1021.191260 Eh
Sum of electronic and thermal Enthalpies -1021.190316 Eh
Sum of electronic and thermal Free Energies -1021.276573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0620 1.7710 0.6174 2.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0455 -146.1806 -141.5137 -15.3823 -3.6044 -2.5398

Report data Creative Commons License
This HTML file Creative Commons License