GENERAL INFO

Title: mandipropamid_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399574
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: -1705.80650177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7102 1.1138 -3.1891 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9824 -172.4283 -169.2749 5.8840 -1.1791 -2.9503

JOB |

Energies

Energy Value Units
SCF Done: -1705.80650177 Eh
Zero-point correction 0.400575 Eh
Thermal correction to Energy 0.428811 Eh
Thermal correction to Enthalpy 0.429755 Eh
Thermal correction to Gibbs Free Energy 0.338559 Eh
Sum of electronic and zero-point Energies -1705.405927 Eh
Sum of electronic and thermal Energies -1705.377691 Eh
Sum of electronic and thermal Enthalpies -1705.376747 Eh
Sum of electronic and thermal Free Energies -1705.467943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7102 1.1138 -3.1891 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9824 -172.4283 -169.2749 5.8840 -1.1791 -2.9503

JOB |

Energies

Energy Value Units
SCF Done: -1705.80650177 Eh

Energy Value Units
HF -1705.8065018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7102 1.1138 -3.1891 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9824 -172.4283 -169.2749 5.8840 -1.1791 -2.9503

JOB |

Energies

Energy Value Units
SCF Done: -1705.80650177 Eh

Energy Value Units
HF -1705.8065018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7102 1.1138 -3.1891 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9824 -172.4283 -169.2749 5.8840 -1.1791 -2.9503

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.89880292 Eh

Energy Value Units
HF -1705.8988029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6182 1.0909 -3.1014 3.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5384 -172.4098 -169.2443 5.6287 -0.7420 -2.7982

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