GENERAL INFO

Title: mandipropamid_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399575
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: -1705.80694799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 1.3029 -0.6526 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6391 -171.3414 -172.8379 2.3513 6.0808 -4.1246

JOB |

Energies

Energy Value Units
SCF Done: -1705.80694799 Eh
Zero-point correction 0.400361 Eh
Thermal correction to Energy 0.428687 Eh
Thermal correction to Enthalpy 0.429632 Eh
Thermal correction to Gibbs Free Energy 0.338644 Eh
Sum of electronic and zero-point Energies -1705.406587 Eh
Sum of electronic and thermal Energies -1705.378261 Eh
Sum of electronic and thermal Enthalpies -1705.377316 Eh
Sum of electronic and thermal Free Energies -1705.468304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 1.3029 -0.6526 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6391 -171.3414 -172.8379 2.3513 6.0808 -4.1246

JOB |

Energies

Energy Value Units
SCF Done: -1705.80694799 Eh

Energy Value Units
HF -1705.806948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 1.3029 -0.6526 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6391 -171.3414 -172.8379 2.3513 6.0808 -4.1246

JOB |

Energies

Energy Value Units
SCF Done: -1705.80694799 Eh

Energy Value Units
HF -1705.806948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 1.3029 -0.6526 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6391 -171.3414 -172.8379 2.3513 6.0808 -4.1246

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.89837568 Eh

Energy Value Units
HF -1705.8983757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0312 1.2538 -0.7156 3.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5413 -171.2044 -172.6495 2.1632 5.8941 -3.9254

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