GENERAL INFO

Title: 000108873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 4 O 2
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: -1030.36998770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0285 10.0451 -1.3074 10.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0269 -137.2771 -139.6338 -0.0676 -0.3129 1.6031

JOB |

Energies

Energy Value Units
SCF Done: -1030.36999102 Eh
Zero-point correction 0.394197 Eh
Thermal correction to Energy 0.416946 Eh
Thermal correction to Enthalpy 0.417890 Eh
Thermal correction to Gibbs Free Energy 0.338330 Eh
Sum of electronic and zero-point Energies -1029.975794 Eh
Sum of electronic and thermal Energies -1029.953045 Eh
Sum of electronic and thermal Enthalpies -1029.952101 Eh
Sum of electronic and thermal Free Energies -1030.031661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -10.0792 1.0115 10.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0237 -138.7000 -139.5298 0.0188 0.1327 1.6838

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