GENERAL INFO

Title: /135 135_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476938
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H19BNO4Si3
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: -1450.04366846 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7496 0.3372 1.4098 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2130 -99.9113 -116.1286 2.5386 -0.9251 7.5168

JOB |

Energies

Energy Value Units
SCF Done: -1450.04366846 Eh
Zero-point correction 0.238912 Eh
Thermal correction to Energy 0.260351 Eh
Thermal correction to Enthalpy 0.261296 Eh
Thermal correction to Gibbs Free Energy 0.185299 Eh
Sum of electronic and zero-point Energies -1449.804757 Eh
Sum of electronic and thermal Energies -1449.783317 Eh
Sum of electronic and thermal Enthalpies -1449.782373 Eh
Sum of electronic and thermal Free Energies -1449.858370 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7496 0.3372 1.4098 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2130 -99.9113 -116.1286 2.5386 -0.9251 7.5168

JOB |

Energies

Energy Value Units
SCF Done: -1451.01572272 Eh

Energy Value Units
HF -1451.0157227 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8002 0.4398 1.3967 3.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1388 -101.0796 -116.4593 2.3275 -0.8312 7.8188

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