GENERAL INFO

Title: /template-1/ts1/c4 ts1c4_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236859
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
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: -2781.39772038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7853 -1.0013 2.1496 6.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.2249 -358.7742 -329.1891 6.4057 6.0230 -8.9996

JOB |

Energies

Energy Value Units
SCF Done: -2781.39772039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7883 -0.9977 2.1503 6.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.2607 -358.7995 -329.1615 6.3668 6.0289 -8.9747

JOB |

Energies

Energy Value Units
SCF Done: -2781.39772039 Eh
Zero-point correction 0.677191 Eh
Thermal correction to Energy 0.745863 Eh
Thermal correction to Enthalpy 0.746981 Eh
Thermal correction to Gibbs Free Energy 0.563044 Eh
Sum of electronic and zero-point Energies -2780.720529 Eh
Sum of electronic and thermal Energies -2780.651857 Eh
Sum of electronic and thermal Enthalpies -2780.650740 Eh
Sum of electronic and thermal Free Energies -2780.834677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7884 -0.9977 2.1504 6.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.2605 -358.7993 -329.1615 6.3666 6.0289 -8.9747

JOB |

Energies

Energy Value Units
SCF Done: -2784.47704453 Eh

Energy Value Units
HF -2784.4770445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8837 -0.8013 2.3798 8.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.5938 -362.8935 -318.5840 11.3063 12.5183 -10.3644

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