GENERAL INFO

Title: /Anisole-lowest-energypath I61a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280996
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C28H63BN3OSi3Na
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
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: -2399.81939553 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = -0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3767 0.8194 1.9648 11.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5965 -254.7858 -256.1699 2.6163 2.1646 2.4337

JOB |

Energies

Energy Value Units
SCF Done: -2399.81939553 Eh
Zero-point correction 0.884678 Eh
Thermal correction to Energy 0.937389 Eh
Thermal correction to Enthalpy 0.938333 Eh
Thermal correction to Gibbs Free Energy 0.801385 Eh
Sum of electronic and zero-point Energies -2398.934718 Eh
Sum of electronic and thermal Energies -2398.882006 Eh
Sum of electronic and thermal Enthalpies -2398.881062 Eh
Sum of electronic and thermal Free Energies -2399.018011 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3767 0.8194 1.9648 11.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5964 -254.7857 -256.1699 2.6163 2.1646 2.4336

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