GENERAL INFO

Title: /36 36_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474688
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H21BNOS
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: -1136.30809113 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 1.5770 3.2157 3.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3354 -121.1451 -128.2224 -2.7408 -1.4122 -8.2320

JOB |

Energies

Energy Value Units
SCF Done: -1136.30809113 Eh
Zero-point correction 0.331787 Eh
Thermal correction to Energy 0.353218 Eh
Thermal correction to Enthalpy 0.354162 Eh
Thermal correction to Gibbs Free Energy 0.277934 Eh
Sum of electronic and zero-point Energies -1135.976304 Eh
Sum of electronic and thermal Energies -1135.954874 Eh
Sum of electronic and thermal Enthalpies -1135.953929 Eh
Sum of electronic and thermal Free Energies -1136.030157 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 1.5770 3.2157 3.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3354 -121.1451 -128.2224 -2.7408 -1.4122 -8.2320

JOB |

Energies

Energy Value Units
SCF Done: -1137.24317562 Eh

Energy Value Units
HF -1137.2431756 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2052 1.5783 3.2876 3.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3405 -121.4854 -128.9754 -2.7473 -1.1506 -7.9647

Report data Creative Commons License
This HTML file Creative Commons License