GENERAL INFO

Title: /figureS2 12I3E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319973
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: -1515.75764311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4526 6.9893 -0.0013 7.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0726 -200.3744 -203.2450 9.4811 6.5309 -0.4224

JOB |

Energies

Energy Value Units
SCF Done: -1515.75764311 Eh
Zero-point correction 0.761095 Eh
Thermal correction to Energy 0.800102 Eh
Thermal correction to Enthalpy 0.801046 Eh
Thermal correction to Gibbs Free Energy 0.691222 Eh
Sum of electronic and zero-point Energies -1514.996548 Eh
Sum of electronic and thermal Energies -1514.957541 Eh
Sum of electronic and thermal Enthalpies -1514.956597 Eh
Sum of electronic and thermal Free Energies -1515.066421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4526 6.9893 -0.0013 7.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0727 -200.3745 -203.2450 9.4810 6.5308 -0.4224

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