GENERAL INFO

Title: /figureS3 12I1Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319968
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: -1515.75632711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1291 7.4751 -0.1567 7.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1447 -205.4283 -199.9369 -8.6348 -1.5688 3.4988

JOB |

Energies

Energy Value Units
SCF Done: -1515.75632711 Eh
Zero-point correction 0.762290 Eh
Thermal correction to Energy 0.801357 Eh
Thermal correction to Enthalpy 0.802301 Eh
Thermal correction to Gibbs Free Energy 0.690079 Eh
Sum of electronic and zero-point Energies -1514.994038 Eh
Sum of electronic and thermal Energies -1514.954970 Eh
Sum of electronic and thermal Enthalpies -1514.954026 Eh
Sum of electronic and thermal Free Energies -1515.066248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1291 7.4751 -0.1567 7.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1446 -205.4283 -199.9369 -8.6348 -1.5688 3.4988

Report data Creative Commons License
This HTML file Creative Commons License