GENERAL INFO

Title: /135 135_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476934
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H17BNO2Si3
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: -1260.44407673 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6770 2.7969 -0.6705 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6421 -89.8065 -98.6292 -0.8227 3.9072 0.4441

JOB |

Energies

Energy Value Units
SCF Done: -1260.44407673 Eh
Zero-point correction 0.200744 Eh
Thermal correction to Energy 0.219376 Eh
Thermal correction to Enthalpy 0.220321 Eh
Thermal correction to Gibbs Free Energy 0.150049 Eh
Sum of electronic and zero-point Energies -1260.243333 Eh
Sum of electronic and thermal Energies -1260.224700 Eh
Sum of electronic and thermal Enthalpies -1260.223756 Eh
Sum of electronic and thermal Free Energies -1260.294028 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6770 2.7969 -0.6705 2.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6421 -89.8065 -98.6292 -0.8227 3.9072 0.4441

JOB |

Energies

Energy Value Units
SCF Done: -1261.19780361 Eh

Energy Value Units
HF -1261.1978036 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 2.6838 -0.8482 2.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8202 -89.9670 -98.7879 -0.9604 4.3081 0.5411

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