GENERAL INFO

Title: orysastrobin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233661
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 2.0041 -2.0812 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1235 -158.6833 -163.5520 5.1072 -8.6823 4.8767

JOB |

Energies

Energy Value Units
SCF Done: -1351.05697700 Eh
Zero-point correction 0.425248 Eh
Thermal correction to Energy 0.456128 Eh
Thermal correction to Enthalpy 0.457072 Eh
Thermal correction to Gibbs Free Energy 0.361463 Eh
Sum of electronic and zero-point Energies -1350.631729 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 -1350.695514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2542 2.0041 -2.0812 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1235 -158.6833 -163.5520 5.1072 -8.6823 4.8767

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 2.0041 -2.0812 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1235 -158.6833 -163.5520 5.1072 -8.6823 4.8767

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 2.0041 -2.0812 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1235 -158.6833 -163.5520 5.1072 -8.6823 4.8767

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.14872649 Eh

Energy Value Units
HF -1351.1487265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1952 1.9973 -2.1188 4.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2611 -158.5474 -163.5586 4.6834 -8.3539 4.7013

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