GENERAL INFO

Title: 000215413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127406
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: -937.948949798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3467 -5.8256 -0.5364 5.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6853 -125.4446 -134.7311 -7.8937 -16.5862 -1.7120

JOB |

Energies

Energy Value Units
SCF Done: -937.948945822 Eh
Zero-point correction 0.376106 Eh
Thermal correction to Energy 0.396992 Eh
Thermal correction to Enthalpy 0.397936 Eh
Thermal correction to Gibbs Free Energy 0.322523 Eh
Sum of electronic and zero-point Energies -937.572840 Eh
Sum of electronic and thermal Energies -937.551954 Eh
Sum of electronic and thermal Enthalpies -937.551009 Eh
Sum of electronic and thermal Free Energies -937.626422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5918 5.8220 -0.3189 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8951 -125.0963 -134.9145 -8.2311 16.0007 1.3734

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