GENERAL INFO

Title: /figureS3 12I2Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319965
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: -1515.75048948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6651 4.1888 0.2629 7.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6587 -198.9745 -201.3856 1.3436 1.0939 1.4611

JOB |

Energies

Energy Value Units
SCF Done: -1515.75048948 Eh
Zero-point correction 0.761246 Eh
Thermal correction to Energy 0.800203 Eh
Thermal correction to Enthalpy 0.801147 Eh
Thermal correction to Gibbs Free Energy 0.690804 Eh
Sum of electronic and zero-point Energies -1514.989244 Eh
Sum of electronic and thermal Energies -1514.950286 Eh
Sum of electronic and thermal Enthalpies -1514.949342 Eh
Sum of electronic and thermal Free Energies -1515.059685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6651 4.1888 0.2629 7.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6587 -198.9745 -201.3856 1.3436 1.0939 1.4611

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