GENERAL INFO

Title: im4-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315330
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2466.42472851 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4279 -6.3730 -7.0001 14.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3688 -254.1483 -249.9838 -28.6832 -3.8422 8.2899

JOB |

Energies

Energy Value Units
SCF Done: -2466.42472851 Eh
Zero-point correction 0.631597 Eh
Thermal correction to Energy 0.670310 Eh
Thermal correction to Enthalpy 0.671254 Eh
Thermal correction to Gibbs Free Energy 0.559766 Eh
Sum of electronic and zero-point Energies -2465.793132 Eh
Sum of electronic and thermal Energies -2465.754419 Eh
Sum of electronic and thermal Enthalpies -2465.753475 Eh
Sum of electronic and thermal Free Energies -2465.864963 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4280 -6.3730 -7.0001 14.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3691 -254.1485 -249.9837 -28.6832 -3.8421 8.2899

Report data Creative Commons License
This HTML file Creative Commons License