GENERAL INFO

Title: 000192275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114670
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: -1017.15186129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 2.5062 -0.5640 2.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7094 -131.6566 -128.6615 -1.2721 11.2142 -2.1393

JOB |

Energies

Energy Value Units
SCF Done: -1017.15179900 Eh
Zero-point correction 0.391839 Eh
Thermal correction to Energy 0.416102 Eh
Thermal correction to Enthalpy 0.417047 Eh
Thermal correction to Gibbs Free Energy 0.332537 Eh
Sum of electronic and zero-point Energies -1016.759960 Eh
Sum of electronic and thermal Energies -1016.735697 Eh
Sum of electronic and thermal Enthalpies -1016.734752 Eh
Sum of electronic and thermal Free Energies -1016.819262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6071 2.4343 -0.5845 2.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4058 -132.6759 -127.0958 -3.9375 9.8617 -0.3825

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