GENERAL INFO

Title: t2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 49 H 42 O 4 P 2 Pd 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3002.78191760 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6606 7.0004 4.3534 15.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.2567 -312.4070 -314.2298 -25.4474 -30.8707 -4.5475

JOB |

Energies

Energy Value Units
SCF Done: -3002.78191760 Eh
Zero-point correction 0.761526 Eh
Thermal correction to Energy 0.812469 Eh
Thermal correction to Enthalpy 0.813413 Eh
Thermal correction to Gibbs Free Energy 0.675603 Eh
Sum of electronic and zero-point Energies -3002.020391 Eh
Sum of electronic and thermal Energies -3001.969449 Eh
Sum of electronic and thermal Enthalpies -3001.968505 Eh
Sum of electronic and thermal Free Energies -3002.106314 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9658 6.3111 5.3582 12.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.3702 -314.9780 -317.0988 -21.5553 -33.2557 -3.9960

Report data Creative Commons License
This HTML file Creative Commons License