GENERAL INFO

Title: epoxiconazole_RS_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432432
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13ClFN3O
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: -1455.42945058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4954 -1.2489 -0.9381 4.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2518 -147.5577 -138.7641 -5.2385 6.3710 5.8491

JOB |

Energies

Energy Value Units
SCF Done: -1455.42945058 Eh
Zero-point correction 0.269253 Eh
Thermal correction to Energy 0.288186 Eh
Thermal correction to Enthalpy 0.289131 Eh
Thermal correction to Gibbs Free Energy 0.217506 Eh
Sum of electronic and zero-point Energies -1455.160198 Eh
Sum of electronic and thermal Energies -1455.141264 Eh
Sum of electronic and thermal Enthalpies -1455.140320 Eh
Sum of electronic and thermal Free Energies -1455.211944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4954 -1.2489 -0.9381 4.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2518 -147.5577 -138.7641 -5.2385 6.3710 5.8491

JOB |

Energies

Energy Value Units
SCF Done: -1455.42945058 Eh

Energy Value Units
HF -1455.4294506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4954 -1.2489 -0.9381 4.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2518 -147.5577 -138.7641 -5.2385 6.3710 5.8491

JOB |

Energies

Energy Value Units
SCF Done: -1455.42945058 Eh

Energy Value Units
HF -1455.4294506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4954 -1.2489 -0.9381 4.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2518 -147.5577 -138.7641 -5.2385 6.3710 5.8491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.50441307 Eh

Energy Value Units
HF -1455.5044131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3441 -1.2677 -0.8783 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5287 -146.9241 -138.3448 -5.2609 6.1002 5.5625

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