GENERAL INFO

Title: /template-3/ts1/c4 66_FFIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237064
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
Calculation type: Geometry optimization Minimum
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: -3057.93611944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1007 2.4622 3.1579 8.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.6254 -366.0062 -365.4774 -32.0357 10.1105 -0.4590

JOB |

Energies

Energy Value Units
SCF Done: -3058.02336799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0466 2.1382 3.2822 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3028 -365.0024 -364.4210 -29.8058 10.1666 -1.0244

JOB |

Energies

Energy Value Units
SCF Done: -3058.02336799 Eh
Zero-point correction 0.716265 Eh
Thermal correction to Energy 0.790177 Eh
Thermal correction to Enthalpy 0.791295 Eh
Thermal correction to Gibbs Free Energy 0.599508 Eh
Sum of electronic and zero-point Energies -3057.307103 Eh
Sum of electronic and thermal Energies -3057.233191 Eh
Sum of electronic and thermal Enthalpies -3057.232073 Eh
Sum of electronic and thermal Free Energies -3057.423860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0465 2.1382 3.2822 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3028 -365.0026 -364.4209 -29.8057 10.1666 -1.0243

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