GENERAL INFO

Title: /template-1/ts1/c3 ts1c3_BFOAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236857
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP 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: -12352.6867870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -1.6801 2.9600 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.0843 -363.7472 -321.3557 -45.5127 6.1595 -10.3693

JOB |

Energies

Energy Value Units
SCF Done: -2781.40141258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -1.2731 3.5083 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.5526 -365.8889 -315.9084 -44.0893 17.9991 2.2059

JOB |

Energies

Energy Value Units
SCF Done: -2781.40141296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 -1.2731 3.5079 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.5330 -365.9191 -315.9008 -44.1084 17.9831 2.2108

JOB |

Energies

Energy Value Units
SCF Done: -2781.40141296 Eh
Zero-point correction 0.677384 Eh
Thermal correction to Energy 0.745818 Eh
Thermal correction to Enthalpy 0.746936 Eh
Thermal correction to Gibbs Free Energy 0.566399 Eh
Sum of electronic and zero-point Energies -2780.724029 Eh
Sum of electronic and thermal Energies -2780.655595 Eh
Sum of electronic and thermal Enthalpies -2780.654477 Eh
Sum of electronic and thermal Free Energies -2780.835014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 -1.2732 3.5080 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.5328 -365.9190 -315.9007 -44.1083 17.9830 2.2107

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