GENERAL INFO

Title: /template-2/ts1_t2/c4 ts1c4_FFONIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236931
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
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: -2859.85103746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0347 -2.3386 4.6626 5.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.5025 -362.5267 -346.4656 -24.1852 3.0762 -0.4740

JOB |

Energies

Energy Value Units
SCF Done: -2859.85103734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0354 -2.3393 4.6605 5.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.4855 -362.5298 -346.4751 -24.1883 3.0839 -0.4761

JOB |

Energies

Energy Value Units
SCF Done: -2859.85103734 Eh
Zero-point correction 0.731994 Eh
Thermal correction to Energy 0.805081 Eh
Thermal correction to Enthalpy 0.806198 Eh
Thermal correction to Gibbs Free Energy 0.613298 Eh
Sum of electronic and zero-point Energies -2859.119043 Eh
Sum of electronic and thermal Energies -2859.045957 Eh
Sum of electronic and thermal Enthalpies -2859.044839 Eh
Sum of electronic and thermal Free Energies -2859.237739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -2.3393 4.6605 5.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.4855 -362.5297 -346.4752 -24.1883 3.0839 -0.4761

JOB |

Energies

Energy Value Units
SCF Done: -2863.03508518 Eh

Energy Value Units
HF -2863.0350852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4813 -1.8312 6.9095 8.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.6117 -360.6261 -334.7840 -36.7214 8.5073 4.8439

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