GENERAL INFO

Title: PPh3-opt-benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215769
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C65H59FeN4P
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - 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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -3195.55058698 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2107 -0.8472 5.4699 5.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.8664 -394.1481 -403.7585 0.0640 -2.4148 17.9960

JOB |

Energies

Energy Value Units
SCF Done: -3195.55058698 Eh
Zero-point correction 1.079814 Eh
Thermal correction to Energy 1.142597 Eh
Thermal correction to Enthalpy 1.143541 Eh
Thermal correction to Gibbs Free Energy 0.984248 Eh
Sum of electronic and zero-point Energies -3194.470773 Eh
Sum of electronic and thermal Energies -3194.407990 Eh
Sum of electronic and thermal Enthalpies -3194.407046 Eh
Sum of electronic and thermal Free Energies -3194.566339 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2107 -0.8472 5.4699 5.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.8663 -394.1480 -403.7584 0.0640 -2.4148 17.9960

Report data Creative Commons License
This HTML file Creative Commons License