GENERAL INFO

Title: 000093660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 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: -1311.85100322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6250 -3.0667 -6.4876 11.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6097 -155.5895 -174.1675 18.2536 11.8790 -0.2975

JOB |

Energies

Energy Value Units
SCF Done: -1311.85083539 Eh
Zero-point correction 0.426623 Eh
Thermal correction to Energy 0.453355 Eh
Thermal correction to Enthalpy 0.454299 Eh
Thermal correction to Gibbs Free Energy 0.367106 Eh
Sum of electronic and zero-point Energies -1311.424212 Eh
Sum of electronic and thermal Energies -1311.397480 Eh
Sum of electronic and thermal Enthalpies -1311.396536 Eh
Sum of electronic and thermal Free Energies -1311.483729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0585 4.1447 6.6150 11.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5965 -159.7055 -174.1362 -18.4228 -11.9675 -1.5833

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