GENERAL INFO

Title: 000004355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1106.64666022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 3.2158 1.9642 4.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2400 -160.3489 -142.2109 -0.4575 4.5651 10.0061

JOB |

Energies

Energy Value Units
SCF Done: -1106.64668403 Eh
Zero-point correction 0.419376 Eh
Thermal correction to Energy 0.444424 Eh
Thermal correction to Enthalpy 0.445368 Eh
Thermal correction to Gibbs Free Energy 0.360345 Eh
Sum of electronic and zero-point Energies -1106.227308 Eh
Sum of electronic and thermal Energies -1106.202260 Eh
Sum of electronic and thermal Enthalpies -1106.201316 Eh
Sum of electronic and thermal Free Energies -1106.286339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1205 3.1717 -2.2313 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6498 -160.8827 -141.2325 -1.5147 4.0540 -8.6764

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