GENERAL INFO

Title: /Anisole-lowest-energypath I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280994
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C31H59BN3O2Si2Na
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: -2297.32336831 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3736 5.3316 2.6107 8.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1472 -268.0114 -254.1233 4.7628 1.2503 -8.0260

JOB |

Energies

Energy Value Units
SCF Done: -2297.32336831 Eh
Zero-point correction 0.865810 Eh
Thermal correction to Energy 0.918050 Eh
Thermal correction to Enthalpy 0.918995 Eh
Thermal correction to Gibbs Free Energy 0.779864 Eh
Sum of electronic and zero-point Energies -2296.457558 Eh
Sum of electronic and thermal Energies -2296.405318 Eh
Sum of electronic and thermal Enthalpies -2296.404374 Eh
Sum of electronic and thermal Free Energies -2296.543504 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3737 5.3316 2.6107 8.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1473 -268.0116 -254.1233 4.7628 1.2503 -8.0260

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