GENERAL INFO

Title: fenaminstrobin_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424258
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: -2123.54730107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5025 4.1097 2.6598 6.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6945 -178.1479 -187.8457 2.7231 -20.4977 -0.8576

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Energies

Energy Value Units
SCF Done: -2123.54730107 Eh
Zero-point correction 0.385103 Eh
Thermal correction to Energy 0.414137 Eh
Thermal correction to Enthalpy 0.415082 Eh
Thermal correction to Gibbs Free Energy 0.322393 Eh
Sum of electronic and zero-point Energies -2123.162198 Eh
Sum of electronic and thermal Energies -2123.133164 Eh
Sum of electronic and thermal Enthalpies -2123.132220 Eh
Sum of electronic and thermal Free Energies -2123.224908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5025 4.1097 2.6598 6.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6945 -178.1479 -187.8457 2.7230 -20.4977 -0.8576

JOB |

Energies

Energy Value Units
SCF Done: -2123.54730107 Eh

Energy Value Units
HF -2123.5473011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5025 4.1097 2.6598 6.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6945 -178.1479 -187.8457 2.7231 -20.4977 -0.8576

JOB |

Energies

Energy Value Units
SCF Done: -2123.54730107 Eh

Energy Value Units
HF -2123.5473011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5025 4.1097 2.6598 6.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6945 -178.1479 -187.8457 2.7231 -20.4977 -0.8576

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2123.63897397 Eh

Energy Value Units
HF -2123.638974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4283 4.0525 2.7374 6.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7277 -178.1520 -187.2079 2.5646 -20.2115 -0.9659

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