GENERAL INFO

Title: TS2b_Na_PMDETA_bthp_NBNTMP_coordinated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473071
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C30H55BN5NaS
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: -2035.08307824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2453 -2.7696 -0.4932 10.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9435 -240.9967 -232.8852 -4.5011 2.4682 -1.2341

JOB |

Energies

Energy Value Units
SCF Done: -2035.08307824 Eh
Zero-point correction 0.832645 Eh
Thermal correction to Energy 0.876101 Eh
Thermal correction to Enthalpy 0.877045 Eh
Thermal correction to Gibbs Free Energy 0.758108 Eh
Sum of electronic and zero-point Energies -2034.250434 Eh
Sum of electronic and thermal Energies -2034.206977 Eh
Sum of electronic and thermal Enthalpies -2034.206033 Eh
Sum of electronic and thermal Free Energies -2034.324970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2453 -2.7696 -0.4932 10.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9437 -240.9969 -232.8852 -4.5011 2.4682 -1.2341

Report data Creative Commons License
This HTML file Creative Commons License