GENERAL INFO

Title: /template-3/ts1/c4 60_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237073
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: -3058.01693553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8811 -2.9712 4.4943 6.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.6197 -364.5566 -352.5875 -7.3936 -1.0983 -5.8109

JOB |

Energies

Energy Value Units
SCF Done: -3058.01693539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8784 -2.9704 4.4968 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.6425 -364.5759 -352.5650 -7.4429 -1.0989 -5.8040

JOB |

Energies

Energy Value Units
SCF Done: -3058.01693539 Eh
Zero-point correction 0.715887 Eh
Thermal correction to Energy 0.791220 Eh
Thermal correction to Enthalpy 0.792338 Eh
Thermal correction to Gibbs Free Energy 0.593359 Eh
Sum of electronic and zero-point Energies -3057.301048 Eh
Sum of electronic and thermal Energies -3057.225716 Eh
Sum of electronic and thermal Enthalpies -3057.224598 Eh
Sum of electronic and thermal Free Energies -3057.423577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8784 -2.9704 4.4968 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.6419 -364.5758 -352.5651 -7.4429 -1.0990 -5.8039

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