GENERAL INFO

Title: 000005640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 5 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: -1316.54378916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5796 4.5991 1.6266 6.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4203 -175.3928 -172.2370 0.1895 -14.6900 9.4285

JOB |

Energies

Energy Value Units
SCF Done: -1316.54369765 Eh
Zero-point correction 0.502375 Eh
Thermal correction to Energy 0.531960 Eh
Thermal correction to Enthalpy 0.532905 Eh
Thermal correction to Gibbs Free Energy 0.439021 Eh
Sum of electronic and zero-point Energies -1316.041322 Eh
Sum of electronic and thermal Energies -1316.011737 Eh
Sum of electronic and thermal Enthalpies -1316.010793 Eh
Sum of electronic and thermal Free Energies -1316.104677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4426 4.9067 -0.9806 6.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2957 -172.3840 -174.4317 2.6471 -14.3936 -9.2102

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