GENERAL INFO

Title: /Anisole-lowest-energypath I51a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280999
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: -2399.79124029 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
4.1357 -5.4174 2.8250 7.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4654 -262.6937 -252.4207 -7.9246 1.6003 8.7107

JOB |

Energies

Energy Value Units
SCF Done: -2399.79124029 Eh
Zero-point correction 0.883293 Eh
Thermal correction to Energy 0.936758 Eh
Thermal correction to Enthalpy 0.937702 Eh
Thermal correction to Gibbs Free Energy 0.797361 Eh
Sum of electronic and zero-point Energies -2398.907947 Eh
Sum of electronic and thermal Energies -2398.854483 Eh
Sum of electronic and thermal Enthalpies -2398.853538 Eh
Sum of electronic and thermal Free Energies -2398.993879 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
4.1357 -5.4174 2.8250 7.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4654 -262.6938 -252.4208 -7.9246 1.6003 8.7107

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