GENERAL INFO

Title: mandipropamid_CONF119_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399577
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22ClNO4
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

JOB |

Energies

Energy Value Units
SCF Done: -1705.80810665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9502 -0.1841 2.3580 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3136 -171.1138 -170.7850 0.0647 -1.8346 -6.8040

JOB |

Energies

Energy Value Units
SCF Done: -1705.80810665 Eh
Zero-point correction 0.400582 Eh
Thermal correction to Energy 0.428808 Eh
Thermal correction to Enthalpy 0.429752 Eh
Thermal correction to Gibbs Free Energy 0.339831 Eh
Sum of electronic and zero-point Energies -1705.407525 Eh
Sum of electronic and thermal Energies -1705.379299 Eh
Sum of electronic and thermal Enthalpies -1705.378355 Eh
Sum of electronic and thermal Free Energies -1705.468276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9502 -0.1841 2.3580 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3136 -171.1138 -170.7850 0.0647 -1.8346 -6.8040

JOB |

Energies

Energy Value Units
SCF Done: -1705.80810665 Eh

Energy Value Units
HF -1705.8081066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9502 -0.1841 2.3580 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3136 -171.1138 -170.7850 0.0647 -1.8346 -6.8040

JOB |

Energies

Energy Value Units
SCF Done: -1705.80810665 Eh

Energy Value Units
HF -1705.8081066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9502 -0.1841 2.3580 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3136 -171.1138 -170.7850 0.0647 -1.8346 -6.8040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.89983685 Eh

Energy Value Units
HF -1705.8998369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7546 -0.2155 2.3033 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2583 -171.0353 -170.6390 0.0282 -2.1572 -6.5386

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