GENERAL INFO

Title: IM5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493255
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C49H61B2NO6PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2924.45906218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2517 3.0624 -2.7516 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3139 -347.6439 -314.6779 -13.6927 -6.3577 18.5427

JOB |

Energies

Energy Value Units
SCF Done: -2924.45906218 Eh
Zero-point correction 1.021264 Eh
Thermal correction to Energy 1.080316 Eh
Thermal correction to Enthalpy 1.081260 Eh
Thermal correction to Gibbs Free Energy 0.926342 Eh
Sum of electronic and zero-point Energies -2923.437798 Eh
Sum of electronic and thermal Energies -2923.378746 Eh
Sum of electronic and thermal Enthalpies -2923.377802 Eh
Sum of electronic and thermal Free Energies -2923.532720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2517 3.0624 -2.7516 4.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3137 -347.6436 -314.6776 -13.6926 -6.3578 18.5427

Report data Creative Commons License
This HTML file Creative Commons License