GENERAL INFO

Title: oxpoconazole_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432062
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H24ClN3O2
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: -1513.75351106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6992 -2.2805 -2.0056 6.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7207 -158.9816 -156.4188 8.1086 1.5192 -7.6767

JOB |

Energies

Energy Value Units
SCF Done: -1513.75351106 Eh
Zero-point correction 0.406964 Eh
Thermal correction to Energy 0.430229 Eh
Thermal correction to Enthalpy 0.431174 Eh
Thermal correction to Gibbs Free Energy 0.354035 Eh
Sum of electronic and zero-point Energies -1513.346547 Eh
Sum of electronic and thermal Energies -1513.323282 Eh
Sum of electronic and thermal Enthalpies -1513.322338 Eh
Sum of electronic and thermal Free Energies -1513.399476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6992 -2.2805 -2.0056 6.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7207 -158.9816 -156.4188 8.1087 1.5192 -7.6767

JOB |

Energies

Energy Value Units
SCF Done: -1513.75351106 Eh

Energy Value Units
HF -1513.7535111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6992 -2.2805 -2.0056 6.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7207 -158.9816 -156.4187 8.1086 1.5192 -7.6767

JOB |

Energies

Energy Value Units
SCF Done: -1513.75351106 Eh

Energy Value Units
HF -1513.7535111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6992 -2.2805 -2.0056 6.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7207 -158.9816 -156.4187 8.1086 1.5192 -7.6767

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.82974990 Eh

Energy Value Units
HF -1513.8297499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5698 -2.2940 -2.0058 6.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4173 -158.5166 -156.2419 7.8434 1.3250 -7.3187

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