GENERAL INFO

Title: fenaminstrobin_CONF87_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424263
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: -2123.51874136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2937 2.8192 -1.9029 4.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5035 -177.9757 -187.8443 -2.7116 -13.2017 -0.8394

JOB |

Energies

Energy Value Units
SCF Done: -2123.51874136 Eh
Zero-point correction 0.384950 Eh
Thermal correction to Energy 0.414252 Eh
Thermal correction to Enthalpy 0.415196 Eh
Thermal correction to Gibbs Free Energy 0.321014 Eh
Sum of electronic and zero-point Energies -2123.133791 Eh
Sum of electronic and thermal Energies -2123.104490 Eh
Sum of electronic and thermal Enthalpies -2123.103546 Eh
Sum of electronic and thermal Free Energies -2123.197727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2937 2.8192 -1.9029 4.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5035 -177.9757 -187.8443 -2.7116 -13.2017 -0.8394

JOB |

Energies

Energy Value Units
SCF Done: -2123.51874136 Eh

Energy Value Units
HF -2123.5187414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2937 2.8192 -1.9029 4.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5035 -177.9757 -187.8443 -2.7116 -13.2017 -0.8394

JOB |

Energies

Energy Value Units
SCF Done: -2123.51874136 Eh

Energy Value Units
HF -2123.5187414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2937 2.8192 -1.9029 4.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5035 -177.9757 -187.8443 -2.7116 -13.2017 -0.8394

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.61249796 Eh

Energy Value Units
HF -2123.612498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2538 2.7604 -1.9555 4.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6426 -177.9103 -187.1767 -2.6352 -12.8675 -0.6687

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