GENERAL INFO

Title: I7_PMDETA_Na_1a_TMPH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479541
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C31H63N4SiNa
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: -1889.74827554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4661 1.8938 1.9475 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6997 -243.9282 -237.5475 8.4115 0.9800 -6.2640

JOB |

Energies

Energy Value Units
SCF Done: -1889.74827554 Eh
Zero-point correction 0.916184 Eh
Thermal correction to Energy 0.963040 Eh
Thermal correction to Enthalpy 0.963984 Eh
Thermal correction to Gibbs Free Energy 0.838071 Eh
Sum of electronic and zero-point Energies -1888.832091 Eh
Sum of electronic and thermal Energies -1888.785236 Eh
Sum of electronic and thermal Enthalpies -1888.784292 Eh
Sum of electronic and thermal Free Energies -1888.910205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4661 1.8938 1.9475 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6998 -243.9284 -237.5476 8.4115 0.9800 -6.2641

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