GENERAL INFO

Title: /figureS2 12I2E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C27H51N4ONa
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: -1515.75250574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2487 5.8046 0.8250 7.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1436 -200.8730 -201.4954 10.3555 2.2393 -0.0520

JOB |

Energies

Energy Value Units
SCF Done: -1515.75250574 Eh
Zero-point correction 0.760776 Eh
Thermal correction to Energy 0.799984 Eh
Thermal correction to Enthalpy 0.800929 Eh
Thermal correction to Gibbs Free Energy 0.689832 Eh
Sum of electronic and zero-point Energies -1514.991729 Eh
Sum of electronic and thermal Energies -1514.952521 Eh
Sum of electronic and thermal Enthalpies -1514.951577 Eh
Sum of electronic and thermal Free Energies -1515.062674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2487 5.8046 0.8250 7.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1436 -200.8730 -201.4954 10.3555 2.2393 -0.0520

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