GENERAL INFO

Title: pyrametostrobin_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423842
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23N3O4
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: -1279.56367569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9664 0.5806 -0.4380 1.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5064 -149.5327 -165.2724 -13.9567 -2.2379 4.2762

JOB |

Energies

Energy Value Units
SCF Done: -1279.56367569 Eh
Zero-point correction 0.411944 Eh
Thermal correction to Energy 0.438621 Eh
Thermal correction to Enthalpy 0.439566 Eh
Thermal correction to Gibbs Free Energy 0.353333 Eh
Sum of electronic and zero-point Energies -1279.151732 Eh
Sum of electronic and thermal Energies -1279.125054 Eh
Sum of electronic and thermal Enthalpies -1279.124110 Eh
Sum of electronic and thermal Free Energies -1279.210343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9664 0.5806 -0.4380 1.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5064 -149.5327 -165.2724 -13.9567 -2.2379 4.2762

JOB |

Energies

Energy Value Units
SCF Done: -1279.56367569 Eh

Energy Value Units
HF -1279.5636757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9664 0.5806 -0.4380 1.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5064 -149.5327 -165.2724 -13.9567 -2.2379 4.2762

JOB |

Energies

Energy Value Units
SCF Done: -1279.56367569 Eh

Energy Value Units
HF -1279.5636757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9664 0.5806 -0.4380 1.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5064 -149.5327 -165.2724 -13.9567 -2.2379 4.2762

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1279.65471776 Eh

Energy Value Units
HF -1279.6547178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9521 0.5317 -0.4698 1.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6735 -149.8070 -164.6677 -13.5506 -2.3656 3.5246

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