GENERAL INFO

Title: 000189346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 1
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: -939.159848299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1830 3.3362 0.6954 4.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2390 -119.7884 -136.4749 1.5798 5.9990 -6.6432

JOB |

Energies

Energy Value Units
SCF Done: -939.159809821 Eh
Zero-point correction 0.400299 Eh
Thermal correction to Energy 0.422180 Eh
Thermal correction to Enthalpy 0.423124 Eh
Thermal correction to Gibbs Free Energy 0.348465 Eh
Sum of electronic and zero-point Energies -938.759511 Eh
Sum of electronic and thermal Energies -938.737630 Eh
Sum of electronic and thermal Enthalpies -938.736685 Eh
Sum of electronic and thermal Free Energies -938.811345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9352 -3.6182 -0.2083 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4364 -120.2335 -135.7912 -3.7848 -4.6994 -7.9635

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