GENERAL INFO

Title: 000129928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -1124.15158790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 -1.9025 0.2973 1.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4676 -134.8881 -141.1719 13.6605 -1.9055 1.0955

JOB |

Energies

Energy Value Units
SCF Done: -1124.15160301 Eh
Zero-point correction 0.363932 Eh
Thermal correction to Energy 0.385362 Eh
Thermal correction to Enthalpy 0.386306 Eh
Thermal correction to Gibbs Free Energy 0.312589 Eh
Sum of electronic and zero-point Energies -1123.787671 Eh
Sum of electronic and thermal Energies -1123.766241 Eh
Sum of electronic and thermal Enthalpies -1123.765297 Eh
Sum of electronic and thermal Free Energies -1123.839014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4706 1.9139 0.2446 1.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7961 -135.0479 -140.8997 13.5905 2.2612 -0.6501

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