GENERAL INFO

Title: 3-6a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248822
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C52H59BCuIN2O2P2Pd
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: -3319.50288779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3387 -2.3040 -2.0841 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.6827 -393.1052 -403.6152 -10.2248 26.0937 11.5584

JOB |

Energies

Energy Value Units
SCF Done: -3319.50288779 Eh
Zero-point correction 0.997759 Eh
Thermal correction to Energy 1.060859 Eh
Thermal correction to Enthalpy 1.061804 Eh
Thermal correction to Gibbs Free Energy 0.896198 Eh
Sum of electronic and zero-point Energies -3318.505128 Eh
Sum of electronic and thermal Energies -3318.442028 Eh
Sum of electronic and thermal Enthalpies -3318.441084 Eh
Sum of electronic and thermal Free Energies -3318.606690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3387 -2.3040 -2.0840 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.6826 -393.1049 -403.6152 -10.2249 26.0936 11.5584

Report data Creative Commons License
This HTML file Creative Commons License