GENERAL INFO

Title: IM1C4(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278946
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: -1665.96963597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7469 -9.8074 3.7101 11.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1082 -169.7547 -202.1580 18.1010 15.8705 5.0109

JOB |

Energies

Energy Value Units
SCF Done: -1665.96963597 Eh
Zero-point correction 0.417630 Eh
Thermal correction to Energy 0.444192 Eh
Thermal correction to Enthalpy 0.445136 Eh
Thermal correction to Gibbs Free Energy 0.359186 Eh
Sum of electronic and zero-point Energies -1665.552005 Eh
Sum of electronic and thermal Energies -1665.525444 Eh
Sum of electronic and thermal Enthalpies -1665.524500 Eh
Sum of electronic and thermal Free Energies -1665.610450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7469 -9.8074 3.7101 11.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1082 -169.7548 -202.1580 18.1010 15.8705 5.0109

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