GENERAL INFO

Title: 000270855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O4
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: -1125.29974223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7421 1.7391 1.5744 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2687 -153.1990 -135.5143 -3.9572 9.5990 7.2294

JOB |

Energies

Energy Value Units
SCF Done: -1125.29982397 Eh
Zero-point correction 0.386436 Eh
Thermal correction to Energy 0.408479 Eh
Thermal correction to Enthalpy 0.409423 Eh
Thermal correction to Gibbs Free Energy 0.335523 Eh
Sum of electronic and zero-point Energies -1124.913388 Eh
Sum of electronic and thermal Energies -1124.891345 Eh
Sum of electronic and thermal Enthalpies -1124.890401 Eh
Sum of electronic and thermal Free Energies -1124.964301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 -2.0583 -1.3230 2.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0692 -148.9957 -136.6295 8.2931 -12.2837 5.8765

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