GENERAL INFO

Title: mandipropamid_CONF68_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399573
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: -1705.80810605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 0.1953 2.3570 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2750 -171.1182 -170.8156 0.0773 1.8533 6.7629

JOB |

Energies

Energy Value Units
SCF Done: -1705.80810605 Eh
Zero-point correction 0.400576 Eh
Thermal correction to Energy 0.428805 Eh
Thermal correction to Enthalpy 0.429749 Eh
Thermal correction to Gibbs Free Energy 0.339796 Eh
Sum of electronic and zero-point Energies -1705.407530 Eh
Sum of electronic and thermal Energies -1705.379302 Eh
Sum of electronic and thermal Enthalpies -1705.378357 Eh
Sum of electronic and thermal Free Energies -1705.468310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 0.1953 2.3570 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2750 -171.1182 -170.8157 0.0773 1.8533 6.7629

JOB |

Energies

Energy Value Units
SCF Done: -1705.80810605 Eh

Energy Value Units
HF -1705.808106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 0.1953 2.3570 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2750 -171.1182 -170.8156 0.0773 1.8533 6.7629

JOB |

Energies

Energy Value Units
SCF Done: -1705.80810605 Eh

Energy Value Units
HF -1705.808106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 0.1953 2.3570 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2750 -171.1182 -170.8156 0.0773 1.8533 6.7629

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.89983637 Eh

Energy Value Units
HF -1705.8998364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7551 0.2264 2.3025 4.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2210 -171.0402 -170.6693 0.0405 2.1738 6.4993

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