GENERAL INFO

Title: 8b_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248783
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C54H59BCuF3N2O6P2PdS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4382.87163470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8950 3.9633 5.8220 11.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.9256 -419.2092 -433.1144 24.9854 -0.4557 8.4973

JOB |

Energies

Energy Value Units
SCF Done: -4382.87163470 Eh
Zero-point correction 1.036397 Eh
Thermal correction to Energy 1.108144 Eh
Thermal correction to Enthalpy 1.109089 Eh
Thermal correction to Gibbs Free Energy 0.923887 Eh
Sum of electronic and zero-point Energies -4381.835238 Eh
Sum of electronic and thermal Energies -4381.763490 Eh
Sum of electronic and thermal Enthalpies -4381.762546 Eh
Sum of electronic and thermal Free Energies -4381.947747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8950 3.9633 5.8220 11.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.9256 -419.2092 -433.1144 24.9854 -0.4558 8.4972

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