GENERAL INFO

Title: 000287245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O3
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: -1088.24473571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5163 -1.5633 -0.1103 1.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3730 -136.8806 -151.1912 29.6237 -6.3297 -9.2631

JOB |

Energies

Energy Value Units
SCF Done: -1088.24461039 Eh
Zero-point correction 0.387720 Eh
Thermal correction to Energy 0.410021 Eh
Thermal correction to Enthalpy 0.410965 Eh
Thermal correction to Gibbs Free Energy 0.331704 Eh
Sum of electronic and zero-point Energies -1087.856891 Eh
Sum of electronic and thermal Energies -1087.834589 Eh
Sum of electronic and thermal Enthalpies -1087.833645 Eh
Sum of electronic and thermal Free Energies -1087.912906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 1.2839 -0.9700 1.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0393 -140.7572 -154.9372 29.3653 -12.3648 -2.1965

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