GENERAL INFO

Title: 000184090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5
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: -934.124038666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2849 2.5605 2.1212 4.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5572 -136.7736 -136.6104 -14.7117 -3.9660 0.4587

JOB |

Energies

Energy Value Units
SCF Done: -934.124104124 Eh
Zero-point correction 0.377261 Eh
Thermal correction to Energy 0.398917 Eh
Thermal correction to Enthalpy 0.399861 Eh
Thermal correction to Gibbs Free Energy 0.325065 Eh
Sum of electronic and zero-point Energies -933.746843 Eh
Sum of electronic and thermal Energies -933.725188 Eh
Sum of electronic and thermal Enthalpies -933.724243 Eh
Sum of electronic and thermal Free Energies -933.799039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9583 3.1339 1.6175 4.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7569 -132.9802 -136.4766 -18.2884 -2.0870 1.4420

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