GENERAL INFO

Title: IM8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320259
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

JOB |

Energies

Energy Value Units
SCF Done: -11220.5813606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0894 3.9736 2.1976 11.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9172 -188.4777 -192.0899 2.4973 11.2351 -7.9065

JOB |

Energies

Energy Value Units
SCF Done: -11220.5813606 Eh
Zero-point correction 0.312767 Eh
Thermal correction to Energy 0.341304 Eh
Thermal correction to Enthalpy 0.342248 Eh
Thermal correction to Gibbs Free Energy 0.247191 Eh
Sum of electronic and zero-point Energies -11220.268594 Eh
Sum of electronic and thermal Energies -11220.240057 Eh
Sum of electronic and thermal Enthalpies -11220.239112 Eh
Sum of electronic and thermal Free Energies -11220.334170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0894 3.9736 2.1976 11.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9173 -188.4777 -192.0899 2.4973 11.2351 -7.9065

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