GENERAL INFO

Title: COM4-6b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248785
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: -4382.87835284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5392 -7.2437 1.1861 8.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.1311 -432.6453 -428.7729 18.5228 3.3515 -18.7661

JOB |

Energies

Energy Value Units
SCF Done: -4382.87835284 Eh
Zero-point correction 1.036878 Eh
Thermal correction to Energy 1.108375 Eh
Thermal correction to Enthalpy 1.109320 Eh
Thermal correction to Gibbs Free Energy 0.925737 Eh
Sum of electronic and zero-point Energies -4381.841475 Eh
Sum of electronic and thermal Energies -4381.769977 Eh
Sum of electronic and thermal Enthalpies -4381.769033 Eh
Sum of electronic and thermal Free Energies -4381.952616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5392 -7.2437 1.1861 8.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.1311 -432.6453 -428.7730 18.5228 3.3514 -18.7661

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