GENERAL INFO

Title: I6_PMDETA_Na_TMP_H1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479540
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: -1889.73954244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1436 -6.5282 0.4611 8.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7550 -251.5420 -237.7157 6.5624 -3.4763 2.1717

JOB |

Energies

Energy Value Units
SCF Done: -1889.73954244 Eh
Zero-point correction 0.914440 Eh
Thermal correction to Energy 0.961204 Eh
Thermal correction to Enthalpy 0.962148 Eh
Thermal correction to Gibbs Free Energy 0.836142 Eh
Sum of electronic and zero-point Energies -1888.825102 Eh
Sum of electronic and thermal Energies -1888.778338 Eh
Sum of electronic and thermal Enthalpies -1888.777394 Eh
Sum of electronic and thermal Free Energies -1888.903400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1436 -6.5282 0.4611 8.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7551 -251.5422 -237.7159 6.5624 -3.4763 2.1716

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