GENERAL INFO

Title: /142 142_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477081
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H39BNO2
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: -1623.67295554 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7485 -4.5147 -1.6061 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6450 -215.9969 -231.9945 -8.2089 -9.2157 1.7765

JOB |

Energies

Energy Value Units
SCF Done: -1623.67295554 Eh
Zero-point correction 0.666651 Eh
Thermal correction to Energy 0.704514 Eh
Thermal correction to Enthalpy 0.705458 Eh
Thermal correction to Gibbs Free Energy 0.596545 Eh
Sum of electronic and zero-point Energies -1623.006305 Eh
Sum of electronic and thermal Energies -1622.968442 Eh
Sum of electronic and thermal Enthalpies -1622.967498 Eh
Sum of electronic and thermal Free Energies -1623.076410 Eh

Spin

S^2

S**2 before annihilation = 0.7867

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7485 -4.5147 -1.6061 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6450 -215.9969 -231.9944 -8.2089 -9.2156 1.7765

JOB |

Energies

Energy Value Units
SCF Done: -1625.39533718 Eh

Energy Value Units
HF -1625.3953372 Eh

Spin

S^2

S**2 before annihilation = 0.7835

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5347 -4.6074 -1.8849 6.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8379 -216.8924 -233.8868 -8.6844 -10.1624 1.5978

Report data Creative Commons License
This HTML file Creative Commons License