GENERAL INFO

Title: /figureS3 12TS1Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319967
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C27H51N4ONa
Calculation type: Geometry optimization TS
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: -1515.73672211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1928 -6.5287 -0.5735 7.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8236 -206.8074 -200.8508 -2.4193 1.1545 -3.7812

JOB |

Energies

Energy Value Units
SCF Done: -1515.73672211 Eh
Zero-point correction 0.757356 Eh
Thermal correction to Energy 0.795622 Eh
Thermal correction to Enthalpy 0.796566 Eh
Thermal correction to Gibbs Free Energy 0.689858 Eh
Sum of electronic and zero-point Energies -1514.979366 Eh
Sum of electronic and thermal Energies -1514.941100 Eh
Sum of electronic and thermal Enthalpies -1514.940156 Eh
Sum of electronic and thermal Free Energies -1515.046864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1928 -6.5287 -0.5735 7.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8235 -206.8074 -200.8508 -2.4193 1.1545 -3.7813

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