GENERAL INFO

Title: 000149004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -1070.02218466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 -1.6657 0.7605 2.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1874 -119.6983 -138.7287 21.5089 1.8808 4.3372

JOB |

Energies

Energy Value Units
SCF Done: -1070.02197176 Eh
Zero-point correction 0.366377 Eh
Thermal correction to Energy 0.388849 Eh
Thermal correction to Enthalpy 0.389793 Eh
Thermal correction to Gibbs Free Energy 0.312831 Eh
Sum of electronic and zero-point Energies -1069.655595 Eh
Sum of electronic and thermal Energies -1069.633123 Eh
Sum of electronic and thermal Enthalpies -1069.632179 Eh
Sum of electronic and thermal Free Energies -1069.709141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5841 1.4920 -0.9303 2.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8885 -117.7654 -139.7839 -21.2989 1.8622 0.5999

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