GENERAL INFO

Title: /template-1/ts1/c3 ts1c3_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236851
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: -2781.39772568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1568 -2.2136 2.3611 7.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.2271 -329.8867 -351.4298 -7.1901 -21.5330 -17.0674

JOB |

Energies

Energy Value Units
SCF Done: -2781.39772561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1585 -2.2156 2.3559 7.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.2149 -329.8724 -351.4523 -7.1728 -21.5809 -17.0573

JOB |

Energies

Energy Value Units
SCF Done: -2781.39772561 Eh
Zero-point correction 0.677307 Eh
Thermal correction to Energy 0.745807 Eh
Thermal correction to Enthalpy 0.746925 Eh
Thermal correction to Gibbs Free Energy 0.564643 Eh
Sum of electronic and zero-point Energies -2780.720418 Eh
Sum of electronic and thermal Energies -2780.651918 Eh
Sum of electronic and thermal Enthalpies -2780.650800 Eh
Sum of electronic and thermal Free Energies -2780.833083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1585 -2.2157 2.3559 7.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.2148 -329.8725 -351.4525 -7.1731 -21.5808 -17.0575

JOB |

Energies

Energy Value Units
SCF Done: -2784.47681267 Eh

Energy Value Units
HF -2784.4768127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6580 -4.2232 2.2834 11.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.9496 -320.7970 -349.1654 -10.9931 -34.4703 -22.9257

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