GENERAL INFO

Title: /figureS3 12IZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319961
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H32N3ONa
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1106.66098038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8460 -1.6117 6.2366 8.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2819 -135.9245 -154.3507 3.3406 6.4920 6.3379

JOB |

Energies

Energy Value Units
SCF Done: -1106.66098038 Eh
Zero-point correction 0.486306 Eh
Thermal correction to Energy 0.512883 Eh
Thermal correction to Enthalpy 0.513827 Eh
Thermal correction to Gibbs Free Energy 0.430791 Eh
Sum of electronic and zero-point Energies -1106.174675 Eh
Sum of electronic and thermal Energies -1106.148098 Eh
Sum of electronic and thermal Enthalpies -1106.147154 Eh
Sum of electronic and thermal Free Energies -1106.230190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8460 -1.6117 6.2366 8.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2818 -135.9245 -154.3507 3.3406 6.4921 6.3379

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