GENERAL INFO

Title: /figureS2 12I4E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319971
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: -1515.75438261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2401 6.5167 -5.1183 8.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7739 -201.1497 -216.2032 -9.5346 6.0816 8.0836

JOB |

Energies

Energy Value Units
SCF Done: -1515.75438261 Eh
Zero-point correction 0.762342 Eh
Thermal correction to Energy 0.801225 Eh
Thermal correction to Enthalpy 0.802169 Eh
Thermal correction to Gibbs Free Energy 0.693080 Eh
Sum of electronic and zero-point Energies -1514.992041 Eh
Sum of electronic and thermal Energies -1514.953158 Eh
Sum of electronic and thermal Enthalpies -1514.952214 Eh
Sum of electronic and thermal Free Energies -1515.061303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2401 6.5167 -5.1183 8.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7739 -201.1497 -216.2032 -9.5346 6.0816 8.0836

Report data Creative Commons License
This HTML file Creative Commons License