GENERAL INFO

Title: metominostrobin_E_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233705
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: -954.750936506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4469 0.8249 1.6594 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0210 -110.1527 -123.6895 -3.0279 -2.0083 4.2358

JOB |

Energies

Energy Value Units
SCF Done: -954.750936506 Eh
Zero-point correction 0.292853 Eh
Thermal correction to Energy 0.312558 Eh
Thermal correction to Enthalpy 0.313503 Eh
Thermal correction to Gibbs Free Energy 0.242335 Eh
Sum of electronic and zero-point Energies -954.458084 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 -954.508602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4469 0.8249 1.6594 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0210 -110.1527 -123.6895 -3.0279 -2.0083 4.2358

JOB |

Energies

Energy Value Units
SCF Done: -954.750936506 Eh

Energy Value Units
HF -954.7509365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4469 0.8249 1.6594 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0210 -110.1527 -123.6895 -3.0279 -2.0083 4.2358

JOB |

Energies

Energy Value Units
SCF Done: -954.750936506 Eh

Energy Value Units
HF -954.7509365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4469 0.8249 1.6594 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0210 -110.1527 -123.6895 -3.0279 -2.0083 4.2358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.818439968 Eh

Energy Value Units
HF -954.81844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4622 0.8004 1.6751 2.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7449 -110.3446 -123.4950 -2.8585 -1.9500 4.0800

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