GENERAL INFO

Title: IM1C3(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278949
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H23ClN2ORu
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1666.02623991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7776 2.0420 6.5984 10.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3614 -153.2194 -201.3349 -13.5353 -6.9119 -3.2373

JOB |

Energies

Energy Value Units
SCF Done: -1666.02623991 Eh
Zero-point correction 0.418902 Eh
Thermal correction to Energy 0.444739 Eh
Thermal correction to Enthalpy 0.445683 Eh
Thermal correction to Gibbs Free Energy 0.362855 Eh
Sum of electronic and zero-point Energies -1665.607338 Eh
Sum of electronic and thermal Energies -1665.581501 Eh
Sum of electronic and thermal Enthalpies -1665.580557 Eh
Sum of electronic and thermal Free Energies -1665.663385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7776 2.0420 6.5984 10.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3614 -153.2193 -201.3349 -13.5352 -6.9119 -3.2373

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