GENERAL INFO

Title: 3-7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248817
Program: Gaussian 16 EM64L-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: -4382.87189070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0151 6.2771 4.7217 9.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.7837 -427.2139 -422.8369 22.9356 13.1933 -3.7957

JOB |

Energies

Energy Value Units
SCF Done: -4382.87189070 Eh
Zero-point correction 1.035813 Eh
Thermal correction to Energy 1.107794 Eh
Thermal correction to Enthalpy 1.108738 Eh
Thermal correction to Gibbs Free Energy 0.921844 Eh
Sum of electronic and zero-point Energies -4381.836077 Eh
Sum of electronic and thermal Energies -4381.764097 Eh
Sum of electronic and thermal Enthalpies -4381.763153 Eh
Sum of electronic and thermal Free Energies -4381.950047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0151 6.2771 4.7217 9.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.7835 -427.2137 -422.8369 22.9356 13.1934 -3.7958

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