GENERAL INFO

Title: fenaminstrobin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424262
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: -2123.52045475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7612 1.7230 1.4011 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3895 -169.2145 -178.6087 -1.5714 5.2611 -3.3490

JOB |

Energies

Energy Value Units
SCF Done: -2123.52045475 Eh
Zero-point correction 0.385367 Eh
Thermal correction to Energy 0.414475 Eh
Thermal correction to Enthalpy 0.415419 Eh
Thermal correction to Gibbs Free Energy 0.322293 Eh
Sum of electronic and zero-point Energies -2123.135087 Eh
Sum of electronic and thermal Energies -2123.105980 Eh
Sum of electronic and thermal Enthalpies -2123.105036 Eh
Sum of electronic and thermal Free Energies -2123.198162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7612 1.7230 1.4011 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3895 -169.2145 -178.6087 -1.5714 5.2611 -3.3490

JOB |

Energies

Energy Value Units
SCF Done: -2123.52045475 Eh

Energy Value Units
HF -2123.5204548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7612 1.7230 1.4011 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3895 -169.2145 -178.6087 -1.5714 5.2611 -3.3490

JOB |

Energies

Energy Value Units
SCF Done: -2123.52045475 Eh

Energy Value Units
HF -2123.5204548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7612 1.7230 1.4011 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3895 -169.2145 -178.6087 -1.5714 5.2611 -3.3490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.61409479 Eh

Energy Value Units
HF -2123.6140948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7099 1.7001 1.3419 4.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1495 -169.4103 -178.2478 -1.5813 4.9165 -3.4059

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