GENERAL INFO

Title: /figureS2 12IE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319970
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: -1106.64514147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9921 -5.1182 -1.8873 8.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3801 -146.3658 -140.0388 1.1637 4.0620 -3.4045

JOB |

Energies

Energy Value Units
SCF Done: -1106.64514147 Eh
Zero-point correction 0.485596 Eh
Thermal correction to Energy 0.512541 Eh
Thermal correction to Enthalpy 0.513485 Eh
Thermal correction to Gibbs Free Energy 0.428027 Eh
Sum of electronic and zero-point Energies -1106.159546 Eh
Sum of electronic and thermal Energies -1106.132600 Eh
Sum of electronic and thermal Enthalpies -1106.131656 Eh
Sum of electronic and thermal Free Energies -1106.217115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9921 -5.1182 -1.8873 8.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3801 -146.3658 -140.0388 1.1637 4.0620 -3.4045

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