GENERAL INFO

Title: 000071359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.54660338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6203 0.0803 -0.0230 1.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.9730 -136.0234 -128.7884 -2.6814 6.6900 1.0440

JOB |

Energies

Energy Value Units
SCF Done: -1104.54646118 Eh
Zero-point correction 0.383158 Eh
Thermal correction to Energy 0.406459 Eh
Thermal correction to Enthalpy 0.407403 Eh
Thermal correction to Gibbs Free Energy 0.328051 Eh
Sum of electronic and zero-point Energies -1104.163303 Eh
Sum of electronic and thermal Energies -1104.140002 Eh
Sum of electronic and thermal Enthalpies -1104.139058 Eh
Sum of electronic and thermal Free Energies -1104.218410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9369 0.3175 -0.2891 1.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2583 -128.7936 -136.0684 4.1457 4.9543 0.3572

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