GENERAL INFO

Title: 000208854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1105.51141083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6591 1.0503 -0.3851 6.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0420 -138.0654 -136.0050 -20.1280 -6.0566 -5.3567

JOB |

Energies

Energy Value Units
SCF Done: -1105.51143804 Eh
Zero-point correction 0.396981 Eh
Thermal correction to Energy 0.421361 Eh
Thermal correction to Enthalpy 0.422305 Eh
Thermal correction to Gibbs Free Energy 0.339168 Eh
Sum of electronic and zero-point Energies -1105.114457 Eh
Sum of electronic and thermal Energies -1105.090077 Eh
Sum of electronic and thermal Enthalpies -1105.089133 Eh
Sum of electronic and thermal Free Energies -1105.172270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6881 -0.8805 -0.3030 6.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0407 -138.4972 -136.8882 -18.4256 7.5062 5.6556

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