GENERAL INFO

Title: tolpyralate_CONF1111_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377507
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H28N2O9S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2002.30395780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5075 7.1189 -1.8067 9.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4000 -188.9008 -202.8775 -18.5313 23.9138 2.2174

JOB |

Energies

Energy Value Units
SCF Done: -2002.30395780 Eh
Zero-point correction 0.483546 Eh
Thermal correction to Energy 0.518674 Eh
Thermal correction to Enthalpy 0.519618 Eh
Thermal correction to Gibbs Free Energy 0.412560 Eh
Sum of electronic and zero-point Energies -2001.820412 Eh
Sum of electronic and thermal Energies -2001.785284 Eh
Sum of electronic and thermal Enthalpies -2001.784340 Eh
Sum of electronic and thermal Free Energies -2001.891398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5075 7.1189 -1.8067 9.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4000 -188.9008 -202.8775 -18.5313 23.9138 2.2174

JOB |

Energies

Energy Value Units
SCF Done: -2002.30395780 Eh

Energy Value Units
HF -2002.3039578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5075 7.1189 -1.8067 9.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4000 -188.9008 -202.8775 -18.5313 23.9138 2.2174

JOB |

Energies

Energy Value Units
SCF Done: -2002.30395780 Eh

Energy Value Units
HF -2002.3039578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5075 7.1189 -1.8067 9.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4000 -188.9008 -202.8775 -18.5313 23.9138 2.2174

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2002.46039134 Eh

Energy Value Units
HF -2002.4603913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6132 6.9218 -1.7440 9.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5668 -188.6586 -201.9997 -17.8259 23.0209 1.8956

Report data Creative Commons License
This HTML file Creative Commons License