GENERAL INFO

Title: 000170439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -1108.24172749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3595 2.4955 2.6562 4.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8435 -100.5912 -137.2870 -19.1666 1.2816 13.0217

JOB |

Energies

Energy Value Units
SCF Done: -1108.24175375 Eh
Zero-point correction 0.455252 Eh
Thermal correction to Energy 0.480399 Eh
Thermal correction to Enthalpy 0.481344 Eh
Thermal correction to Gibbs Free Energy 0.400266 Eh
Sum of electronic and zero-point Energies -1107.786502 Eh
Sum of electronic and thermal Energies -1107.761354 Eh
Sum of electronic and thermal Enthalpies -1107.760410 Eh
Sum of electronic and thermal Free Energies -1107.841488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2819 -2.5121 2.2677 4.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5766 -104.2672 -135.3651 -18.0701 2.4815 -16.0704

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