GENERAL INFO

Title: pyrametostrobin_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423843
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: -1279.56367570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9657 0.5789 -0.4380 1.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5068 -149.5333 -165.2763 13.9604 2.2413 4.2745

JOB |

Energies

Energy Value Units
SCF Done: -1279.56367570 Eh
Zero-point correction 0.411944 Eh
Thermal correction to Energy 0.438621 Eh
Thermal correction to Enthalpy 0.439565 Eh
Thermal correction to Gibbs Free Energy 0.353336 Eh
Sum of electronic and zero-point Energies -1279.151732 Eh
Sum of electronic and thermal Energies -1279.125055 Eh
Sum of electronic and thermal Enthalpies -1279.124110 Eh
Sum of electronic and thermal Free Energies -1279.210340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9657 0.5789 -0.4380 1.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5068 -149.5333 -165.2763 13.9604 2.2413 4.2745

JOB |

Energies

Energy Value Units
SCF Done: -1279.56367570 Eh

Energy Value Units
HF -1279.5636757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9657 0.5789 -0.4380 1.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5068 -149.5333 -165.2763 13.9604 2.2413 4.2745

JOB |

Energies

Energy Value Units
SCF Done: -1279.56367570 Eh

Energy Value Units
HF -1279.5636757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9657 0.5789 -0.4380 1.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5068 -149.5333 -165.2763 13.9604 2.2413 4.2745

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1279.65471822 Eh

Energy Value Units
HF -1279.6547182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9514 0.5300 -0.4698 1.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6738 -149.8077 -164.6713 13.5542 2.3690 3.5229

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