GENERAL INFO

Title: /template-3/ts1/c4 38_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237058
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: -3058.01534518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7883 -4.8336 2.7436 6.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.6760 -364.7654 -375.1954 -36.0561 -41.0527 -33.8763

JOB |

Energies

Energy Value Units
SCF Done: -3058.01534502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7927 -4.8333 2.7440 6.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.7372 -364.6996 -375.2031 -35.9857 -41.0678 -33.8417

JOB |

Energies

Energy Value Units
SCF Done: -3058.01534502 Eh
Zero-point correction 0.716259 Eh
Thermal correction to Energy 0.791417 Eh
Thermal correction to Enthalpy 0.792535 Eh
Thermal correction to Gibbs Free Energy 0.595192 Eh
Sum of electronic and zero-point Energies -3057.299086 Eh
Sum of electronic and thermal Energies -3057.223928 Eh
Sum of electronic and thermal Enthalpies -3057.222810 Eh
Sum of electronic and thermal Free Energies -3057.420153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7927 -4.8333 2.7440 6.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.7370 -364.6999 -375.2032 -35.9858 -41.0680 -33.8417

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