GENERAL INFO

Title: mandestrobin_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424013
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

JOB |

Energies

Energy Value Units
SCF Done: -1018.64767060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 4.1557 -5.7916 7.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5183 -126.6206 -143.4722 -2.0224 -7.3873 0.2227

JOB |

Energies

Energy Value Units
SCF Done: -1018.64767060 Eh
Zero-point correction 0.383897 Eh
Thermal correction to Energy 0.407321 Eh
Thermal correction to Enthalpy 0.408265 Eh
Thermal correction to Gibbs Free Energy 0.329512 Eh
Sum of electronic and zero-point Energies -1018.263773 Eh
Sum of electronic and thermal Energies -1018.240350 Eh
Sum of electronic and thermal Enthalpies -1018.239406 Eh
Sum of electronic and thermal Free Energies -1018.318158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 4.1557 -5.7916 7.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5183 -126.6206 -143.4722 -2.0224 -7.3873 0.2227

JOB |

Energies

Energy Value Units
SCF Done: -1018.64767060 Eh

Energy Value Units
HF -1018.6476706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 4.1557 -5.7916 7.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5183 -126.6206 -143.4722 -2.0224 -7.3873 0.2227

JOB |

Energies

Energy Value Units
SCF Done: -1018.64767060 Eh

Energy Value Units
HF -1018.6476706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 4.1557 -5.7916 7.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5183 -126.6206 -143.4722 -2.0224 -7.3873 0.2227

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.71573945 Eh

Energy Value Units
HF -1018.7157395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7943 4.1136 -5.7309 7.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3821 -126.3655 -143.4042 -2.0187 -7.2871 0.2386

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