GENERAL INFO

Title: /140 140_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477041
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H14BOS
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: -696.713998396 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0829 -0.0158 -2.6472 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4328 -56.4925 -63.9445 2.8163 5.7503 -1.2227

JOB |

Energies

Energy Value Units
SCF Done: -696.713998396 Eh
Zero-point correction 0.185086 Eh
Thermal correction to Energy 0.197413 Eh
Thermal correction to Enthalpy 0.198357 Eh
Thermal correction to Gibbs Free Energy 0.145360 Eh
Sum of electronic and zero-point Energies -696.528913 Eh
Sum of electronic and thermal Energies -696.516585 Eh
Sum of electronic and thermal Enthalpies -696.515641 Eh
Sum of electronic and thermal Free Energies -696.568639 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0829 -0.0158 -2.6472 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4328 -56.4925 -63.9445 2.8163 5.7503 -1.2227

JOB |

Energies

Energy Value Units
SCF Done: -697.190288539 Eh

Energy Value Units
HF -697.1902885 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1013 -0.0271 -2.6437 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5613 -56.6839 -64.3886 2.6838 5.5336 -1.2145

Report data Creative Commons License
This HTML file Creative Commons License