GENERAL INFO

Title: I3_Na_PMDETA_bthp_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473052
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C30H55BN5NaS
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: -2035.10038212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0525 -5.0368 0.4395 6.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5729 -250.3754 -234.2542 5.9429 -0.4410 2.4875

JOB |

Energies

Energy Value Units
SCF Done: -2035.10038212 Eh
Zero-point correction 0.832339 Eh
Thermal correction to Energy 0.876746 Eh
Thermal correction to Enthalpy 0.877691 Eh
Thermal correction to Gibbs Free Energy 0.753831 Eh
Sum of electronic and zero-point Energies -2034.268043 Eh
Sum of electronic and thermal Energies -2034.223636 Eh
Sum of electronic and thermal Enthalpies -2034.222692 Eh
Sum of electronic and thermal Free Energies -2034.346551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0525 -5.0368 0.4395 6.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5730 -250.3755 -234.2542 5.9429 -0.4410 2.4875

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