GENERAL INFO

Title: orysastrobin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423934
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H25N5O5
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: -1351.05697700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 2.0046 -2.0808 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1226 -158.6858 -163.5499 -5.1089 8.6806 4.8770

JOB |

Energies

Energy Value Units
SCF Done: -1351.05697700 Eh
Zero-point correction 0.425249 Eh
Thermal correction to Energy 0.456128 Eh
Thermal correction to Enthalpy 0.457072 Eh
Thermal correction to Gibbs Free Energy 0.361467 Eh
Sum of electronic and zero-point Energies -1350.631728 Eh
Sum of electronic and thermal Energies -1350.600849 Eh
Sum of electronic and thermal Enthalpies -1350.599905 Eh
Sum of electronic and thermal Free Energies -1350.695510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 2.0046 -2.0808 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1226 -158.6858 -163.5499 -5.1089 8.6806 4.8770

JOB |

Energies

Energy Value Units
SCF Done: -1351.05697700 Eh

Energy Value Units
HF -1351.056977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 2.0046 -2.0808 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1226 -158.6858 -163.5499 -5.1089 8.6806 4.8770

JOB |

Energies

Energy Value Units
SCF Done: -1351.05697700 Eh

Energy Value Units
HF -1351.056977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 2.0046 -2.0808 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1226 -158.6858 -163.5499 -5.1089 8.6806 4.8770

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.14872633 Eh

Energy Value Units
HF -1351.1487263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1952 1.9978 -2.1184 4.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2602 -158.5497 -163.5565 -4.6851 8.3522 4.7017

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