GENERAL INFO

Title: 000026408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 5
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: -1200.44595322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0079 5.8040 -4.0547 7.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7083 -149.5298 -141.0178 9.3484 -3.4335 -3.8495

JOB |

Energies

Energy Value Units
SCF Done: -1200.44587394 Eh
Zero-point correction 0.389724 Eh
Thermal correction to Energy 0.413249 Eh
Thermal correction to Enthalpy 0.414193 Eh
Thermal correction to Gibbs Free Energy 0.334431 Eh
Sum of electronic and zero-point Energies -1200.056149 Eh
Sum of electronic and thermal Energies -1200.032625 Eh
Sum of electronic and thermal Enthalpies -1200.031681 Eh
Sum of electronic and thermal Free Energies -1200.111443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9403 -7.0304 0.9117 7.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0502 -144.3915 -145.8186 -9.2558 -0.8737 -6.0130

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