GENERAL INFO

Title: /Anisole-lowest-energypath 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280997
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H63BN3OSi3Na
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: -2399.83892116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2152 -1.8246 -0.4809 11.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2542 -251.4107 -257.3885 -1.9953 6.4772 -5.9569

JOB |

Energies

Energy Value Units
SCF Done: -2399.83892116 Eh
Zero-point correction 0.885694 Eh
Thermal correction to Energy 0.938037 Eh
Thermal correction to Enthalpy 0.938981 Eh
Thermal correction to Gibbs Free Energy 0.802807 Eh
Sum of electronic and zero-point Energies -2398.953227 Eh
Sum of electronic and thermal Energies -2398.900884 Eh
Sum of electronic and thermal Enthalpies -2398.899940 Eh
Sum of electronic and thermal Free Energies -2399.036114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2152 -1.8246 -0.4809 11.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2542 -251.4108 -257.3886 -1.9954 6.4772 -5.9569

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