GENERAL INFO

Title: 000265554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O
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: -937.953803870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6931 3.8594 1.8630 4.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8227 -125.8390 -124.0706 7.4916 5.4462 9.7214

JOB |

Energies

Energy Value Units
SCF Done: -937.953782233 Eh
Zero-point correction 0.375832 Eh
Thermal correction to Energy 0.398025 Eh
Thermal correction to Enthalpy 0.398969 Eh
Thermal correction to Gibbs Free Energy 0.319362 Eh
Sum of electronic and zero-point Energies -937.577950 Eh
Sum of electronic and thermal Energies -937.555757 Eh
Sum of electronic and thermal Enthalpies -937.554813 Eh
Sum of electronic and thermal Free Energies -937.634420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5796 -4.3264 0.1425 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3967 -117.0744 -132.5414 -8.9082 -1.6970 6.7305

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