GENERAL INFO

Title: /template-1/ts1/c6 ts1c6_FBIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236865
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: -12352.6838413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7564 1.2600 1.9660 3.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.6362 -403.4096 -327.6672 53.0248 3.2245 -12.2519

JOB |

Energies

Energy Value Units
SCF Done: -2781.40479455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6156 0.5020 2.0607 4.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.1787 -396.0950 -329.1721 49.4077 6.3433 -25.4619

JOB |

Energies

Energy Value Units
SCF Done: -2781.40479464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6159 0.5054 2.0622 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.1619 -396.1288 -329.1503 49.4203 6.3428 -25.4484

JOB |

Energies

Energy Value Units
SCF Done: -2781.40479464 Eh
Zero-point correction 0.677819 Eh
Thermal correction to Energy 0.746125 Eh
Thermal correction to Enthalpy 0.747242 Eh
Thermal correction to Gibbs Free Energy 0.566456 Eh
Sum of electronic and zero-point Energies -2780.726975 Eh
Sum of electronic and thermal Energies -2780.658670 Eh
Sum of electronic and thermal Enthalpies -2780.657552 Eh
Sum of electronic and thermal Free Energies -2780.838338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6159 0.5054 2.0622 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.1620 -396.1287 -329.1505 49.4205 6.3429 -25.4484

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