GENERAL INFO

Title: metominostrobin_E_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423980
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: -954.750936131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -0.7854 2.2179 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2975 -124.6256 -117.7576 -2.8069 -4.6177 -0.5050

JOB |

Energies

Energy Value Units
SCF Done: -954.750936131 Eh
Zero-point correction 0.292695 Eh
Thermal correction to Energy 0.312461 Eh
Thermal correction to Enthalpy 0.313406 Eh
Thermal correction to Gibbs Free Energy 0.241945 Eh
Sum of electronic and zero-point Energies -954.458242 Eh
Sum of electronic and thermal Energies -954.438475 Eh
Sum of electronic and thermal Enthalpies -954.437531 Eh
Sum of electronic and thermal Free Energies -954.508991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -0.7854 2.2179 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2975 -124.6256 -117.7576 -2.8069 -4.6177 -0.5050

JOB |

Energies

Energy Value Units
SCF Done: -954.750936131 Eh

Energy Value Units
HF -954.7509361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -0.7854 2.2179 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2975 -124.6256 -117.7576 -2.8069 -4.6177 -0.5050

JOB |

Energies

Energy Value Units
SCF Done: -954.750936131 Eh

Energy Value Units
HF -954.7509361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -0.7854 2.2179 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2975 -124.6256 -117.7576 -2.8069 -4.6177 -0.5050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.818942339 Eh

Energy Value Units
HF -954.8189423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8604 -0.8427 2.1892 2.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7583 -124.2923 -117.7356 -2.8986 -4.3650 -0.3601

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