GENERAL INFO

Title: metominostrobin_Z_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423962
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: -954.746809099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 1.8338 0.2977 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7507 -129.1819 -120.5008 -4.0849 2.3631 -8.6982

JOB |

Energies

Energy Value Units
SCF Done: -954.746809099 Eh
Zero-point correction 0.292700 Eh
Thermal correction to Energy 0.312423 Eh
Thermal correction to Enthalpy 0.313367 Eh
Thermal correction to Gibbs Free Energy 0.242831 Eh
Sum of electronic and zero-point Energies -954.454109 Eh
Sum of electronic and thermal Energies -954.434386 Eh
Sum of electronic and thermal Enthalpies -954.433442 Eh
Sum of electronic and thermal Free Energies -954.503978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 1.8338 0.2977 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7507 -129.1819 -120.5008 -4.0849 2.3631 -8.6982

JOB |

Energies

Energy Value Units
SCF Done: -954.746809099 Eh

Energy Value Units
HF -954.7468091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 1.8338 0.2977 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7507 -129.1819 -120.5008 -4.0849 2.3631 -8.6982

JOB |

Energies

Energy Value Units
SCF Done: -954.746809099 Eh

Energy Value Units
HF -954.7468091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 1.8338 0.2977 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7507 -129.1819 -120.5008 -4.0849 2.3631 -8.6982

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.814397040 Eh

Energy Value Units
HF -954.814397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4010 1.8348 0.3324 3.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1853 -128.7195 -120.4681 -4.0645 2.1452 -8.3536

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