GENERAL INFO

Title: /figureS3 12TS2Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319964
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: -1515.73051591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8215 -6.4308 -0.8278 9.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3399 -202.3591 -204.8895 9.8584 0.2561 -2.3383

JOB |

Energies

Energy Value Units
SCF Done: -1515.73051591 Eh
Zero-point correction 0.757505 Eh
Thermal correction to Energy 0.795752 Eh
Thermal correction to Enthalpy 0.796696 Eh
Thermal correction to Gibbs Free Energy 0.687554 Eh
Sum of electronic and zero-point Energies -1514.973011 Eh
Sum of electronic and thermal Energies -1514.934764 Eh
Sum of electronic and thermal Enthalpies -1514.933819 Eh
Sum of electronic and thermal Free Energies -1515.042962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8215 -6.4308 -0.8278 9.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3399 -202.3591 -204.8894 9.8584 0.2561 -2.3382

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