GENERAL INFO

Title: /135 135_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476931
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H17BNOSi3
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.25005073 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3525 -0.7839 -0.1438 2.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8764 -82.9038 -81.8991 0.9322 1.9364 -1.0464

JOB |

Energies

Energy Value Units
SCF Done: -1147.25005073 Eh
Zero-point correction 0.193363 Eh
Thermal correction to Energy 0.208268 Eh
Thermal correction to Enthalpy 0.209212 Eh
Thermal correction to Gibbs Free Energy 0.150980 Eh
Sum of electronic and zero-point Energies -1147.056688 Eh
Sum of electronic and thermal Energies -1147.041783 Eh
Sum of electronic and thermal Enthalpies -1147.040839 Eh
Sum of electronic and thermal Free Energies -1147.099071 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3525 -0.7839 -0.1438 2.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8764 -82.9038 -81.8991 0.9322 1.9364 -1.0464

JOB |

Energies

Energy Value Units
SCF Done: -1147.87167447 Eh

Energy Value Units
HF -1147.8716745 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3381 -0.8201 -0.1451 2.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8368 -83.3010 -82.1169 0.7073 1.7487 -1.0623

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