GENERAL INFO

Title: IM8_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320258
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: -11220.5761204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8733 -5.9773 -3.0002 9.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4972 -173.1444 -204.3565 -8.9932 5.3039 1.8911

JOB |

Energies

Energy Value Units
SCF Done: -11220.5761204 Eh
Zero-point correction 0.312754 Eh
Thermal correction to Energy 0.341387 Eh
Thermal correction to Enthalpy 0.342332 Eh
Thermal correction to Gibbs Free Energy 0.245520 Eh
Sum of electronic and zero-point Energies -11220.263366 Eh
Sum of electronic and thermal Energies -11220.234733 Eh
Sum of electronic and thermal Enthalpies -11220.233789 Eh
Sum of electronic and thermal Free Energies -11220.330600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8733 -5.9773 -3.0002 9.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4972 -173.1444 -204.3565 -8.9933 5.3039 1.8911

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