GENERAL INFO

Title: 000274161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O4
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: -1126.57713645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0575 -1.8376 2.1598 6.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4239 -149.6373 -151.9420 -1.8632 21.0987 13.6001

JOB |

Energies

Energy Value Units
SCF Done: -1126.57713768 Eh
Zero-point correction 0.405117 Eh
Thermal correction to Energy 0.430691 Eh
Thermal correction to Enthalpy 0.431635 Eh
Thermal correction to Gibbs Free Energy 0.345776 Eh
Sum of electronic and zero-point Energies -1126.172020 Eh
Sum of electronic and thermal Energies -1126.146447 Eh
Sum of electronic and thermal Enthalpies -1126.145503 Eh
Sum of electronic and thermal Free Energies -1126.231362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3832 0.7634 -1.8473 6.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2453 -143.8141 -142.5251 -22.6675 -1.3280 13.4244

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