GENERAL INFO

Title: FY_7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311956
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C26H38N3O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1404.02086580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.9142 9.5210 5.2138 38.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
53.9882 -171.1496 -186.4332 31.5735 -21.7362 -12.1345

JOB |

Energies

Energy Value Units
SCF Done: -1404.02086580 Eh
Zero-point correction 0.616881 Eh
Thermal correction to Energy 0.647827 Eh
Thermal correction to Enthalpy 0.648771 Eh
Thermal correction to Gibbs Free Energy 0.551705 Eh
Sum of electronic and zero-point Energies -1403.403984 Eh
Sum of electronic and thermal Energies -1403.373039 Eh
Sum of electronic and thermal Enthalpies -1403.372095 Eh
Sum of electronic and thermal Free Energies -1403.469161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.9142 9.5210 5.2138 38.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
53.9880 -171.1496 -186.4332 31.5735 -21.7363 -12.1346

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