GENERAL INFO

Title: pyrametostrobin_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423841
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: -1279.56508539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 -1.3939 -1.8486 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7426 -152.7539 -161.4370 0.7985 2.3611 -0.5336

JOB |

Energies

Energy Value Units
SCF Done: -1279.56508539 Eh
Zero-point correction 0.411991 Eh
Thermal correction to Energy 0.438627 Eh
Thermal correction to Enthalpy 0.439571 Eh
Thermal correction to Gibbs Free Energy 0.354192 Eh
Sum of electronic and zero-point Energies -1279.153094 Eh
Sum of electronic and thermal Energies -1279.126459 Eh
Sum of electronic and thermal Enthalpies -1279.125515 Eh
Sum of electronic and thermal Free Energies -1279.210893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 -1.3939 -1.8486 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7426 -152.7540 -161.4370 0.7985 2.3611 -0.5336

JOB |

Energies

Energy Value Units
SCF Done: -1279.56508539 Eh

Energy Value Units
HF -1279.5650854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 -1.3939 -1.8486 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7426 -152.7540 -161.4370 0.7985 2.3611 -0.5336

JOB |

Energies

Energy Value Units
SCF Done: -1279.56508539 Eh

Energy Value Units
HF -1279.5650854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 -1.3939 -1.8486 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7426 -152.7539 -161.4370 0.7985 2.3611 -0.5336

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1279.65550607 Eh

Energy Value Units
HF -1279.6555061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3086 -1.4498 -1.6934 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1817 -152.7846 -161.0121 0.6228 2.2523 -0.3715

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