GENERAL INFO

Title: 000184091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1012.62588827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3174 0.2387 -0.6745 2.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9934 -150.8365 -149.2935 -9.6459 -0.6578 0.1056

JOB |

Energies

Energy Value Units
SCF Done: -1012.62589767 Eh
Zero-point correction 0.432977 Eh
Thermal correction to Energy 0.457272 Eh
Thermal correction to Enthalpy 0.458216 Eh
Thermal correction to Gibbs Free Energy 0.376228 Eh
Sum of electronic and zero-point Energies -1012.192921 Eh
Sum of electronic and thermal Energies -1012.168626 Eh
Sum of electronic and thermal Enthalpies -1012.167682 Eh
Sum of electronic and thermal Free Energies -1012.249670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2974 0.2911 0.7203 2.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0613 -150.4402 -149.3196 10.5999 0.2654 0.1452

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