GENERAL INFO

Title: 000166875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 7 O 3
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: -1270.08246220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 3.5263 -1.8546 3.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5234 -137.0042 -163.5927 -2.8673 0.0373 -8.9837

JOB |

Energies

Energy Value Units
SCF Done: -1270.08233747 Eh
Zero-point correction 0.424945 Eh
Thermal correction to Energy 0.450258 Eh
Thermal correction to Enthalpy 0.451202 Eh
Thermal correction to Gibbs Free Energy 0.366915 Eh
Sum of electronic and zero-point Energies -1269.657392 Eh
Sum of electronic and thermal Energies -1269.632079 Eh
Sum of electronic and thermal Enthalpies -1269.631135 Eh
Sum of electronic and thermal Free Energies -1269.715423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2438 3.3794 -2.1012 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9302 -140.5153 -162.1639 -8.3273 0.8802 -10.8448

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