GENERAL INFO

Title: IM14_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320276
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H18Br4O5Sn
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -11220.5936497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1997 3.1062 2.0546 12.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8866 -199.0937 -197.3146 -8.5927 -6.1434 7.1344

JOB |

Energies

Energy Value Units
SCF Done: -11220.5936497 Eh
Zero-point correction 0.315488 Eh
Thermal correction to Energy 0.343101 Eh
Thermal correction to Enthalpy 0.344045 Eh
Thermal correction to Gibbs Free Energy 0.255028 Eh
Sum of electronic and zero-point Energies -11220.278161 Eh
Sum of electronic and thermal Energies -11220.250549 Eh
Sum of electronic and thermal Enthalpies -11220.249604 Eh
Sum of electronic and thermal Free Energies -11220.338622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1997 3.1062 2.0546 12.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8866 -199.0937 -197.3145 -8.5926 -6.1434 7.1344

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