GENERAL INFO

Title: fenaminstrobin_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424261
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21Cl2N3O3
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: -2123.54640151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1552 -4.7850 1.0175 5.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8474 -172.9005 -174.6981 16.9790 6.1210 -11.3651

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Energies

Energy Value Units
SCF Done: -2123.54640151 Eh
Zero-point correction 0.384895 Eh
Thermal correction to Energy 0.414039 Eh
Thermal correction to Enthalpy 0.414983 Eh
Thermal correction to Gibbs Free Energy 0.321593 Eh
Sum of electronic and zero-point Energies -2123.161506 Eh
Sum of electronic and thermal Energies -2123.132363 Eh
Sum of electronic and thermal Enthalpies -2123.131419 Eh
Sum of electronic and thermal Free Energies -2123.224809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1552 -4.7850 1.0175 5.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8474 -172.9005 -174.6981 16.9790 6.1210 -11.3651

JOB |

Energies

Energy Value Units
SCF Done: -2123.54640151 Eh

Energy Value Units
HF -2123.5464015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1552 -4.7850 1.0175 5.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8474 -172.9005 -174.6981 16.9790 6.1210 -11.3651

JOB |

Energies

Energy Value Units
SCF Done: -2123.54640151 Eh

Energy Value Units
HF -2123.5464015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1552 -4.7850 1.0175 5.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8474 -172.9005 -174.6981 16.9790 6.1210 -11.3651

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2123.63816865 Eh

Energy Value Units
HF -2123.6381687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 -4.7548 0.9865 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8904 -173.0054 -174.4615 16.8978 6.0290 -11.2059

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