GENERAL INFO

Title: fenaminstrobin_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424266
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: -2123.52036818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6891 0.3001 2.2160 4.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1484 -169.9132 -177.7137 -3.6313 1.5336 4.6693

JOB |

Energies

Energy Value Units
SCF Done: -2123.52036818 Eh
Zero-point correction 0.385434 Eh
Thermal correction to Energy 0.414486 Eh
Thermal correction to Enthalpy 0.415431 Eh
Thermal correction to Gibbs Free Energy 0.322543 Eh
Sum of electronic and zero-point Energies -2123.134934 Eh
Sum of electronic and thermal Energies -2123.105882 Eh
Sum of electronic and thermal Enthalpies -2123.104938 Eh
Sum of electronic and thermal Free Energies -2123.197826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6891 0.3001 2.2160 4.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1484 -169.9132 -177.7137 -3.6313 1.5336 4.6692

JOB |

Energies

Energy Value Units
SCF Done: -2123.52036818 Eh

Energy Value Units
HF -2123.5203682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6891 0.3001 2.2160 4.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1484 -169.9132 -177.7137 -3.6313 1.5336 4.6693

JOB |

Energies

Energy Value Units
SCF Done: -2123.52036818 Eh

Energy Value Units
HF -2123.5203682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6891 0.3001 2.2160 4.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1484 -169.9132 -177.7137 -3.6313 1.5336 4.6693

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.61402384 Eh

Energy Value Units
HF -2123.6140238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6291 0.2984 2.1556 4.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0104 -169.9894 -177.4716 -3.6043 1.3002 4.5144

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