GENERAL INFO

Title: 000060113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 4
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: -1017.08679370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6951 0.4559 -1.3617 3.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3366 -141.7060 -124.3944 24.3095 2.0617 -0.8618

JOB |

Energies

Energy Value Units
SCF Done: -1017.08686036 Eh
Zero-point correction 0.388741 Eh
Thermal correction to Energy 0.413520 Eh
Thermal correction to Enthalpy 0.414464 Eh
Thermal correction to Gibbs Free Energy 0.330130 Eh
Sum of electronic and zero-point Energies -1016.698120 Eh
Sum of electronic and thermal Energies -1016.673341 Eh
Sum of electronic and thermal Enthalpies -1016.672397 Eh
Sum of electronic and thermal Free Energies -1016.756731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7954 0.0595 1.1416 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9983 -145.5102 -124.5157 -25.1154 -1.6843 -2.2780

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