GENERAL INFO

Title: /117 117_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476548
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H37BOP
Calculation type: Geometry optimization TS
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: -1529.34621722 Eh

Spin

S^2

S**2 before annihilation = 0.7965

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6226 -3.7753 0.0791 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0475 -186.0934 -197.6657 -5.9818 -1.2393 -5.5600

JOB |

Energies

Energy Value Units
SCF Done: -1529.34621722 Eh
Zero-point correction 0.586085 Eh
Thermal correction to Energy 0.618405 Eh
Thermal correction to Enthalpy 0.619349 Eh
Thermal correction to Gibbs Free Energy 0.524156 Eh
Sum of electronic and zero-point Energies -1528.760132 Eh
Sum of electronic and thermal Energies -1528.727812 Eh
Sum of electronic and thermal Enthalpies -1528.726868 Eh
Sum of electronic and thermal Free Energies -1528.822061 Eh

Spin

S^2

S**2 before annihilation = 0.7965

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6226 -3.7753 0.0791 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0475 -186.0934 -197.6657 -5.9818 -1.2393 -5.5600

JOB |

Energies

Energy Value Units
SCF Done: -1530.72709502 Eh

Energy Value Units
HF -1530.727095 Eh

Spin

S^2

S**2 before annihilation = 0.7955

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7317 -3.7228 -0.0503 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8084 -186.7219 -199.2732 -5.5047 -0.9785 -5.7299

Report data Creative Commons License
This HTML file Creative Commons License