GENERAL INFO

Title: /figureS3 12I4Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319963
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: -1515.75179744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7294 -8.5071 -0.7523 9.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6372 -209.7173 -204.6484 5.7326 -3.2383 -2.6773

JOB |

Energies

Energy Value Units
SCF Done: -1515.75179744 Eh
Zero-point correction 0.760353 Eh
Thermal correction to Energy 0.799679 Eh
Thermal correction to Enthalpy 0.800623 Eh
Thermal correction to Gibbs Free Energy 0.688853 Eh
Sum of electronic and zero-point Energies -1514.991445 Eh
Sum of electronic and thermal Energies -1514.952118 Eh
Sum of electronic and thermal Enthalpies -1514.951174 Eh
Sum of electronic and thermal Free Energies -1515.062944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7294 -8.5071 -0.7523 9.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6372 -209.7172 -204.6484 5.7325 -3.2383 -2.6773

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