GENERAL INFO

Title: 000157795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 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: -863.983122578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8117 -1.7374 -0.4668 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0567 -115.4490 -129.5561 -1.2216 -2.0157 0.7388

JOB |

Energies

Energy Value Units
SCF Done: -863.983074829 Eh
Zero-point correction 0.396162 Eh
Thermal correction to Energy 0.416381 Eh
Thermal correction to Enthalpy 0.417325 Eh
Thermal correction to Gibbs Free Energy 0.345789 Eh
Sum of electronic and zero-point Energies -863.586912 Eh
Sum of electronic and thermal Energies -863.566694 Eh
Sum of electronic and thermal Enthalpies -863.565750 Eh
Sum of electronic and thermal Free Energies -863.637286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1214 -2.8226 -0.2335 4.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0699 -118.1760 -129.4651 -4.9425 -1.8323 -0.8375

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