GENERAL INFO

Title: mandipropamid_CONF209_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399576
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: -1705.80672731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1294 -0.2402 2.0054 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5155 -173.5936 -172.0029 0.1551 -4.9034 -6.6572

JOB |

Energies

Energy Value Units
SCF Done: -1705.80672731 Eh
Zero-point correction 0.400501 Eh
Thermal correction to Energy 0.428809 Eh
Thermal correction to Enthalpy 0.429753 Eh
Thermal correction to Gibbs Free Energy 0.338023 Eh
Sum of electronic and zero-point Energies -1705.406227 Eh
Sum of electronic and thermal Energies -1705.377918 Eh
Sum of electronic and thermal Enthalpies -1705.376974 Eh
Sum of electronic and thermal Free Energies -1705.468704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1294 -0.2402 2.0054 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5155 -173.5936 -172.0029 0.1551 -4.9034 -6.6572

JOB |

Energies

Energy Value Units
SCF Done: -1705.80672731 Eh

Energy Value Units
HF -1705.8067273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1294 -0.2402 2.0054 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5155 -173.5936 -172.0029 0.1551 -4.9034 -6.6572

JOB |

Energies

Energy Value Units
SCF Done: -1705.80672731 Eh

Energy Value Units
HF -1705.8067273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1294 -0.2402 2.0054 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5155 -173.5936 -172.0029 0.1551 -4.9034 -6.6572

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.89836949 Eh

Energy Value Units
HF -1705.8983695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9217 -0.2648 2.0213 3.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4778 -173.5017 -171.8835 0.1421 -4.9307 -6.5146

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