GENERAL INFO

Title: /template-1/int1 3_FFIAIN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236838
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C42H26N6O2Pd
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: -2218.64632099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3532 -4.2329 -0.0304 5.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.5946 -266.8127 -297.5786 6.9559 2.2332 5.3601

JOB |

Energies

Energy Value Units
SCF Done: -2218.64632099 Eh
Zero-point correction 0.584703 Eh
Thermal correction to Energy 0.640340 Eh
Thermal correction to Enthalpy 0.641458 Eh
Thermal correction to Gibbs Free Energy 0.487220 Eh
Sum of electronic and zero-point Energies -2218.061618 Eh
Sum of electronic and thermal Energies -2218.005981 Eh
Sum of electronic and thermal Enthalpies -2218.004863 Eh
Sum of electronic and thermal Free Energies -2218.159101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3532 -4.2329 -0.0304 5.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.5948 -266.8128 -297.5786 6.9560 2.2332 5.3602

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