GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Eprime_syn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C61H57ClCoNO3P2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3927.37069118 Eh

Spin

S^2

S**2 before annihilation = 3.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3922 14.5790 -13.5968 28.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-578.5551 -294.1302 -326.7534 48.5880 -42.0688 -23.1245

JOB |

Energies

Energy Value Units
SCF Done: -3927.37069118 Eh
Zero-point correction 1.029102 Eh
Thermal correction to Energy 1.092938 Eh
Thermal correction to Enthalpy 1.093882 Eh
Thermal correction to Gibbs Free Energy 0.926783 Eh
Sum of electronic and zero-point Energies -3926.341589 Eh
Sum of electronic and thermal Energies -3926.277753 Eh
Sum of electronic and thermal Enthalpies -3926.276809 Eh
Sum of electronic and thermal Free Energies -3926.443909 Eh

Spin

S^2

S**2 before annihilation = 3.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3922 14.5790 -13.5968 28.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-578.5551 -294.1302 -326.7534 48.5880 -42.0688 -23.1245

Report data Creative Commons License
This HTML file Creative Commons License