GENERAL INFO

Title: 000184691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1031.58951305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7799 0.2552 -0.7728 4.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9480 -141.6864 -137.7128 4.5171 1.6127 0.8064

JOB |

Energies

Energy Value Units
SCF Done: -1031.58952113 Eh
Zero-point correction 0.416572 Eh
Thermal correction to Energy 0.439702 Eh
Thermal correction to Enthalpy 0.440646 Eh
Thermal correction to Gibbs Free Energy 0.361890 Eh
Sum of electronic and zero-point Energies -1031.172949 Eh
Sum of electronic and thermal Energies -1031.149819 Eh
Sum of electronic and thermal Enthalpies -1031.148875 Eh
Sum of electronic and thermal Free Energies -1031.227631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7715 -0.3054 0.8059 4.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0102 -141.5691 -137.7753 -4.6957 -1.6775 0.7956

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