GENERAL INFO

Title: metominostrobin_E_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423978
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: -954.750936508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4473 0.8249 1.6589 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0217 -110.1525 -123.6892 -3.0280 -2.0073 4.2345

JOB |

Energies

Energy Value Units
SCF Done: -954.750936508 Eh
Zero-point correction 0.292853 Eh
Thermal correction to Energy 0.312559 Eh
Thermal correction to Enthalpy 0.313503 Eh
Thermal correction to Gibbs Free Energy 0.242336 Eh
Sum of electronic and zero-point Energies -954.458083 Eh
Sum of electronic and thermal Energies -954.438378 Eh
Sum of electronic and thermal Enthalpies -954.437434 Eh
Sum of electronic and thermal Free Energies -954.508601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4473 0.8249 1.6589 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0217 -110.1525 -123.6892 -3.0280 -2.0073 4.2345

JOB |

Energies

Energy Value Units
SCF Done: -954.750936508 Eh

Energy Value Units
HF -954.7509365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4473 0.8249 1.6589 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0217 -110.1525 -123.6892 -3.0280 -2.0073 4.2345

JOB |

Energies

Energy Value Units
SCF Done: -954.750936508 Eh

Energy Value Units
HF -954.7509365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4473 0.8249 1.6589 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0217 -110.1525 -123.6892 -3.0280 -2.0073 4.2345

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.818440027 Eh

Energy Value Units
HF -954.81844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4627 0.8004 1.6746 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7455 -110.3444 -123.4947 -2.8586 -1.9491 4.0787

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