GENERAL INFO

Title: /135 135_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476933
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: -1147.21127148 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7725 -3.0581 1.5849 5.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9750 -84.3303 -87.1980 -3.5538 -3.3219 1.7091

JOB |

Energies

Energy Value Units
SCF Done: -1147.21127148 Eh
Zero-point correction 0.190413 Eh
Thermal correction to Energy 0.207112 Eh
Thermal correction to Enthalpy 0.208056 Eh
Thermal correction to Gibbs Free Energy 0.143884 Eh
Sum of electronic and zero-point Energies -1147.020858 Eh
Sum of electronic and thermal Energies -1147.004159 Eh
Sum of electronic and thermal Enthalpies -1147.003215 Eh
Sum of electronic and thermal Free Energies -1147.067388 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7725 -3.0581 1.5849 5.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9750 -84.3303 -87.1980 -3.5539 -3.3219 1.7091

JOB |

Energies

Energy Value Units
SCF Done: -1147.83548614 Eh

Energy Value Units
HF -1147.8354861 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5767 -2.9654 1.5101 4.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1493 -84.5548 -87.4961 -3.3924 -3.3956 1.4633

Report data Creative Commons License
This HTML file Creative Commons License