GENERAL INFO

Title: mandestrobin_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233708
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23NO3
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

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Energies

Energy Value Units
SCF Done: -1018.64559070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 0.1131 3.4407 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6706 -127.9039 -132.4708 0.6239 12.1936 9.1478

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Energies

Energy Value Units
SCF Done: -1018.64559070 Eh
Zero-point correction 0.383884 Eh
Thermal correction to Energy 0.407384 Eh
Thermal correction to Enthalpy 0.408328 Eh
Thermal correction to Gibbs Free Energy 0.328671 Eh
Sum of electronic and zero-point Energies -1018.261707 Eh
Sum of electronic and thermal Energies -1018.238207 Eh
Sum of electronic and thermal Enthalpies -1018.237263 Eh
Sum of electronic and thermal Free Energies -1018.316920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 0.1131 3.4407 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6706 -127.9039 -132.4708 0.6239 12.1936 9.1478

JOB |

Energies

Energy Value Units
SCF Done: -1018.64559070 Eh

Energy Value Units
HF -1018.6455907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 0.1131 3.4407 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6706 -127.9039 -132.4708 0.6239 12.1936 9.1478

JOB |

Energies

Energy Value Units
SCF Done: -1018.64559070 Eh

Energy Value Units
HF -1018.6455907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 0.1131 3.4407 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6706 -127.9039 -132.4708 0.6239 12.1936 9.1478

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.71365243 Eh

Energy Value Units
HF -1018.7136524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3323 0.1036 3.5023 3.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8250 -127.8765 -132.4461 0.9190 12.3041 9.2391

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