GENERAL INFO

Title: /Anisole-lowest-energypath I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280989
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C28H63BN3OSi3Na
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - 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: -2399.81979993 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3415 2.2370 -5.4697 10.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0942 -253.0613 -260.7564 0.2408 3.2023 -0.4887

JOB |

Energies

Energy Value Units
SCF Done: -2399.81979993 Eh
Zero-point correction 0.881863 Eh
Thermal correction to Energy 0.936095 Eh
Thermal correction to Enthalpy 0.937039 Eh
Thermal correction to Gibbs Free Energy 0.796062 Eh
Sum of electronic and zero-point Energies -2398.937937 Eh
Sum of electronic and thermal Energies -2398.883705 Eh
Sum of electronic and thermal Enthalpies -2398.882761 Eh
Sum of electronic and thermal Free Energies -2399.023737 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3415 2.2370 -5.4697 10.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0943 -253.0615 -260.7565 0.2408 3.2023 -0.4887

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