GENERAL INFO

Title: /template-1/int2 int2_FBINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236828
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: -2781.41601410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8337 -0.9751 7.7233 8.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.8339 -384.7767 -329.5353 41.1120 12.5565 -11.1984

JOB |

Energies

Energy Value Units
SCF Done: -2781.41601410 Eh
Zero-point correction 0.682820 Eh
Thermal correction to Energy 0.751741 Eh
Thermal correction to Enthalpy 0.752859 Eh
Thermal correction to Gibbs Free Energy 0.570272 Eh
Sum of electronic and zero-point Energies -2780.733194 Eh
Sum of electronic and thermal Energies -2780.664273 Eh
Sum of electronic and thermal Enthalpies -2780.663156 Eh
Sum of electronic and thermal Free Energies -2780.845742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8337 -0.9751 7.7233 8.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.8341 -384.7768 -329.5354 41.1119 12.5564 -11.1985

JOB |

Energies

Energy Value Units
SCF Done: -2784.50165111 Eh

Energy Value Units
HF -2784.5016511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5740 -0.1153 12.6323 12.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.3270 -398.2923 -317.4870 58.2264 14.1584 -13.3624

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