GENERAL INFO

Title: metominostrobin_Z_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233688
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: -954.748553085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0480 -1.3806 -1.5726 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3705 -109.2291 -126.1752 4.2338 1.7001 5.0920

JOB |

Energies

Energy Value Units
SCF Done: -954.748553085 Eh
Zero-point correction 0.292772 Eh
Thermal correction to Energy 0.312439 Eh
Thermal correction to Enthalpy 0.313383 Eh
Thermal correction to Gibbs Free Energy 0.242518 Eh
Sum of electronic and zero-point Energies -954.455781 Eh
Sum of electronic and thermal Energies -954.436114 Eh
Sum of electronic and thermal Enthalpies -954.435170 Eh
Sum of electronic and thermal Free Energies -954.506035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0480 -1.3806 -1.5726 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3705 -109.2291 -126.1752 4.2338 1.7001 5.0920

JOB |

Energies

Energy Value Units
SCF Done: -954.748553085 Eh

Energy Value Units
HF -954.7485531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0480 -1.3806 -1.5726 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3705 -109.2291 -126.1752 4.2338 1.7001 5.0920

JOB |

Energies

Energy Value Units
SCF Done: -954.748553085 Eh

Energy Value Units
HF -954.7485531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0480 -1.3806 -1.5726 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3705 -109.2291 -126.1752 4.2338 1.7001 5.0920

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.815757051 Eh

Energy Value Units
HF -954.8157571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 -1.4201 -1.5672 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0931 -109.4321 -125.8788 4.3543 1.5663 4.9235

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