GENERAL INFO

Title: L5c_S1_DMM_olefin_exo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Biosca, Maria
Formula: C 61 H 69 O 7 P 1 Pd 1 S 1
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3758.99872368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 0.9963 0.3125 1.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.1961 -385.9742 -422.1991 -12.6550 10.6121 6.1447

JOB |

Energies

Energy Value Units
SCF Done: -3758.99872369 Eh
Zero-point correction 1.166523 Eh
Thermal correction to Energy 1.239128 Eh
Thermal correction to Enthalpy 1.240072 Eh
Thermal correction to Gibbs Free Energy 1.054270 Eh
Sum of electronic and zero-point Energies -3757.832200 Eh
Sum of electronic and thermal Energies -3757.759596 Eh
Sum of electronic and thermal Enthalpies -3757.758651 Eh
Sum of electronic and thermal Free Energies -3757.944454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 0.9963 0.3125 1.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.1961 -385.9742 -422.1990 -12.6549 10.6120 6.1447

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