GENERAL INFO

Title: fenaminstrobin_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424264
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21Cl2N3O3
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: -2123.51868093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 2.8087 -1.9144 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4406 -178.0032 -187.8334 -2.7258 -13.1920 -0.9011

JOB |

Energies

Energy Value Units
SCF Done: -2123.51868093 Eh
Zero-point correction 0.384953 Eh
Thermal correction to Energy 0.414256 Eh
Thermal correction to Enthalpy 0.415200 Eh
Thermal correction to Gibbs Free Energy 0.320982 Eh
Sum of electronic and zero-point Energies -2123.133728 Eh
Sum of electronic and thermal Energies -2123.104425 Eh
Sum of electronic and thermal Enthalpies -2123.103481 Eh
Sum of electronic and thermal Free Energies -2123.197699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 2.8087 -1.9144 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4406 -178.0032 -187.8334 -2.7258 -13.1920 -0.9011

JOB |

Energies

Energy Value Units
SCF Done: -2123.51868093 Eh

Energy Value Units
HF -2123.5186809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 2.8087 -1.9144 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4406 -178.0032 -187.8334 -2.7258 -13.1920 -0.9011

JOB |

Energies

Energy Value Units
SCF Done: -2123.51868093 Eh

Energy Value Units
HF -2123.5186809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 2.8087 -1.9144 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4406 -178.0032 -187.8334 -2.7258 -13.1920 -0.9011

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.61250537 Eh

Energy Value Units
HF -2123.6125054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2560 2.7488 -1.9671 4.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5895 -177.9358 -187.1625 -2.6512 -12.8591 -0.7298

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