GENERAL INFO

Title: /template-3/no_MCP_strain ts1_noMCP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236943
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C36H28FN7O5Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2498.94336907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1005 4.6223 -0.3344 6.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.9404 -297.1890 -303.2277 31.2471 -4.2933 7.7580

JOB |

Energies

Energy Value Units
SCF Done: -2498.94336907 Eh
Zero-point correction 0.581375 Eh
Thermal correction to Energy 0.644645 Eh
Thermal correction to Enthalpy 0.645763 Eh
Thermal correction to Gibbs Free Energy 0.472283 Eh
Sum of electronic and zero-point Energies -2498.361994 Eh
Sum of electronic and thermal Energies -2498.298724 Eh
Sum of electronic and thermal Enthalpies -2498.297606 Eh
Sum of electronic and thermal Free Energies -2498.471086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1005 4.6223 -0.3344 6.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.9405 -297.1889 -303.2276 31.2470 -4.2933 7.7580

Report data Creative Commons License
This HTML file Creative Commons License