GENERAL INFO

Title: /template-1/int1 6_FFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236836
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C42H26N6O2Pd
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: -7001.50381156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 -3.8096 -5.8720 7.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.9126 -263.0536 -306.0345 -3.5595 -32.5733 8.3914

JOB |

Energies

Energy Value Units
SCF Done: -2218.64010670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9355 -3.3270 -5.6259 6.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.1039 -267.0030 -298.8891 -3.9633 -32.9717 12.2139

JOB |

Energies

Energy Value Units
SCF Done: -2218.64010670 Eh
Zero-point correction 0.584335 Eh
Thermal correction to Energy 0.640146 Eh
Thermal correction to Enthalpy 0.641264 Eh
Thermal correction to Gibbs Free Energy 0.485444 Eh
Sum of electronic and zero-point Energies -2218.055772 Eh
Sum of electronic and thermal Energies -2217.999961 Eh
Sum of electronic and thermal Enthalpies -2217.998843 Eh
Sum of electronic and thermal Free Energies -2218.154663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9355 -3.3270 -5.6259 6.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.1043 -267.0035 -298.8891 -3.9632 -32.9718 12.2140

JOB |

Energies

Energy Value Units
SCF Done: -2221.17748490 Eh

Energy Value Units
HF -2221.1774849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 -5.9646 -8.7661 10.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.5906 -256.5090 -297.5958 -4.2751 -47.8824 19.5994

Report data Creative Commons License
This HTML file Creative Commons License