GENERAL INFO

Title: /Furan_Ph IM2B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228244
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H26BBrNO5
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3882.40530127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5916 1.2941 2.1571 2.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9460 -192.9196 -214.0170 12.5976 -6.4570 -1.9749

JOB |

Energies

Energy Value Units
SCF Done: -3882.40530127 Eh
Zero-point correction 0.453579 Eh
Thermal correction to Energy 0.481865 Eh
Thermal correction to Enthalpy 0.482809 Eh
Thermal correction to Gibbs Free Energy 0.394114 Eh
Sum of electronic and zero-point Energies -3881.951722 Eh
Sum of electronic and thermal Energies -3881.923436 Eh
Sum of electronic and thermal Enthalpies -3881.922492 Eh
Sum of electronic and thermal Free Energies -3882.011187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5916 1.2941 2.1571 2.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9460 -192.9195 -214.0169 12.5976 -6.4571 -1.9750

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