GENERAL INFO

Title: int4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114335
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C30H45NOP2Pd
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2111.04458346 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4708 -1.8969 4.7574 6.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8569 -213.8333 -206.0272 -1.7988 -9.9651 3.7331

JOB |

Energies

Energy Value Units
SCF Done: -2111.04458346 Eh
Zero-point correction 0.692093 Eh
Thermal correction to Energy 0.731995 Eh
Thermal correction to Enthalpy 0.732940 Eh
Thermal correction to Gibbs Free Energy 0.621135 Eh
Sum of electronic and zero-point Energies -2110.352490 Eh
Sum of electronic and thermal Energies -2110.312588 Eh
Sum of electronic and thermal Enthalpies -2110.311644 Eh
Sum of electronic and thermal Free Energies -2110.423449 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4708 -1.8969 4.7574 6.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8569 -213.8333 -206.0272 -1.7989 -9.9651 3.7331

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