GENERAL INFO

Title: /Anisole-lowest-energypath 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280995
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H59BN3O2Si2Na
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: -2297.37633348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9897 -0.4369 -0.3577 13.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7894 -259.6623 -251.3364 1.1514 -7.5223 5.8581

JOB |

Energies

Energy Value Units
SCF Done: -2297.37633348 Eh
Zero-point correction 0.870089 Eh
Thermal correction to Energy 0.920587 Eh
Thermal correction to Enthalpy 0.921531 Eh
Thermal correction to Gibbs Free Energy 0.788705 Eh
Sum of electronic and zero-point Energies -2296.506244 Eh
Sum of electronic and thermal Energies -2296.455747 Eh
Sum of electronic and thermal Enthalpies -2296.454802 Eh
Sum of electronic and thermal Free Energies -2296.587628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9897 -0.4369 -0.3576 13.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7893 -259.6623 -251.3363 1.1514 -7.5224 5.8581

Report data Creative Commons License
This HTML file Creative Commons License