GENERAL INFO

Title: benalaxyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381036
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6342 4.0593 3.3371 5.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9162 -140.4460 -139.7557 -3.9144 4.3561 -5.4170

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749675 Eh
Zero-point correction 0.390452 Eh
Thermal correction to Energy 0.413586 Eh
Thermal correction to Enthalpy 0.414531 Eh
Thermal correction to Gibbs Free Energy 0.337873 Eh
Sum of electronic and zero-point Energies -1056.407045 Eh
Sum of electronic and thermal Energies -1056.383910 Eh
Sum of electronic and thermal Enthalpies -1056.382966 Eh
Sum of electronic and thermal Free Energies -1056.459624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6342 4.0593 3.3372 5.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9162 -140.4461 -139.7557 -3.9144 4.3561 -5.4170

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749675 Eh

Energy Value Units
HF -1056.7974967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6342 4.0593 3.3371 5.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9162 -140.4460 -139.7557 -3.9144 4.3561 -5.4170

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749675 Eh

Energy Value Units
HF -1056.7974967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6342 4.0593 3.3371 5.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9162 -140.4460 -139.7557 -3.9144 4.3561 -5.4170

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1056.86795750 Eh

Energy Value Units
HF -1056.8679575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6549 3.9903 3.3661 5.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3566 -140.3234 -139.4497 -3.7733 4.8192 -5.3473

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