GENERAL INFO

Title: metominostrobin_Z_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423964
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: -954.748553077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0492 -1.3811 -1.5727 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3638 -109.2319 -126.1736 -4.2352 -1.7021 5.0889

JOB |

Energies

Energy Value Units
SCF Done: -954.748553077 Eh
Zero-point correction 0.292772 Eh
Thermal correction to Energy 0.312438 Eh
Thermal correction to Enthalpy 0.313382 Eh
Thermal correction to Gibbs Free Energy 0.242524 Eh
Sum of electronic and zero-point Energies -954.455781 Eh
Sum of electronic and thermal Energies -954.436115 Eh
Sum of electronic and thermal Enthalpies -954.435171 Eh
Sum of electronic and thermal Free Energies -954.506029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0492 -1.3811 -1.5727 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3638 -109.2319 -126.1736 -4.2352 -1.7021 5.0889

JOB |

Energies

Energy Value Units
SCF Done: -954.748553077 Eh

Energy Value Units
HF -954.7485531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0492 -1.3811 -1.5727 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3638 -109.2319 -126.1736 -4.2352 -1.7021 5.0889

JOB |

Energies

Energy Value Units
SCF Done: -954.748553077 Eh

Energy Value Units
HF -954.7485531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0492 -1.3811 -1.5727 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3638 -109.2319 -126.1736 -4.2352 -1.7021 5.0889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.815755268 Eh

Energy Value Units
HF -954.8157553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0764 -1.4206 -1.5672 2.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0863 -109.4348 -125.8773 -4.3558 -1.5682 4.9206

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