GENERAL INFO

Title: metominostrobin_E_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233702
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O3
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: -954.750936480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 0.8239 1.6604 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0121 -110.1549 -123.6898 -3.0292 -2.0098 4.2337

JOB |

Energies

Energy Value Units
SCF Done: -954.750936480 Eh
Zero-point correction 0.292852 Eh
Thermal correction to Energy 0.312559 Eh
Thermal correction to Enthalpy 0.313503 Eh
Thermal correction to Gibbs Free Energy 0.242326 Eh
Sum of electronic and zero-point Energies -954.458085 Eh
Sum of electronic and thermal Energies -954.438378 Eh
Sum of electronic and thermal Enthalpies -954.437433 Eh
Sum of electronic and thermal Free Energies -954.508610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 0.8239 1.6604 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0121 -110.1549 -123.6898 -3.0292 -2.0098 4.2337

JOB |

Energies

Energy Value Units
SCF Done: -954.750936480 Eh

Energy Value Units
HF -954.7509365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 0.8239 1.6604 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0121 -110.1549 -123.6898 -3.0292 -2.0098 4.2337

JOB |

Energies

Energy Value Units
SCF Done: -954.750936480 Eh

Energy Value Units
HF -954.7509365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 0.8239 1.6604 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0121 -110.1549 -123.6898 -3.0292 -2.0098 4.2337

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.818439791 Eh

Energy Value Units
HF -954.8184398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4621 0.7995 1.6760 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7361 -110.3467 -123.4954 -2.8597 -1.9515 4.0781

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