GENERAL INFO

Title: 000257388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O3
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: -1089.48412603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7658 2.5079 -0.5813 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2283 -146.5241 -152.6795 0.2865 7.4450 -4.9607

JOB |

Energies

Energy Value Units
SCF Done: -1089.48410909 Eh
Zero-point correction 0.407743 Eh
Thermal correction to Energy 0.432263 Eh
Thermal correction to Enthalpy 0.433207 Eh
Thermal correction to Gibbs Free Energy 0.350512 Eh
Sum of electronic and zero-point Energies -1089.076366 Eh
Sum of electronic and thermal Energies -1089.051846 Eh
Sum of electronic and thermal Enthalpies -1089.050902 Eh
Sum of electronic and thermal Free Energies -1089.133597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6084 -2.5566 0.5538 2.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6505 -146.9247 -152.5444 -0.0919 -7.9626 -4.2748

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