GENERAL INFO

Title: epoxiconazole_RR_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432445
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: -1455.43217555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9423 0.6528 1.9466 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5036 -146.9977 -136.0519 1.4011 -10.7944 6.7153

JOB |

Energies

Energy Value Units
SCF Done: -1455.43217554 Eh
Zero-point correction 0.269504 Eh
Thermal correction to Energy 0.288242 Eh
Thermal correction to Enthalpy 0.289186 Eh
Thermal correction to Gibbs Free Energy 0.219335 Eh
Sum of electronic and zero-point Energies -1455.162672 Eh
Sum of electronic and thermal Energies -1455.143934 Eh
Sum of electronic and thermal Enthalpies -1455.142989 Eh
Sum of electronic and thermal Free Energies -1455.212840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9423 0.6528 1.9466 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5036 -146.9977 -136.0519 1.4011 -10.7944 6.7153

JOB |

Energies

Energy Value Units
SCF Done: -1455.43217554 Eh

Energy Value Units
HF -1455.4321755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9423 0.6528 1.9466 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5036 -146.9977 -136.0519 1.4011 -10.7944 6.7153

JOB |

Energies

Energy Value Units
SCF Done: -1455.43217554 Eh

Energy Value Units
HF -1455.4321755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9423 0.6528 1.9466 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5036 -146.9977 -136.0519 1.4011 -10.7944 6.7153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.50723480 Eh

Energy Value Units
HF -1455.5072348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8942 0.6761 1.9139 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1950 -146.0127 -135.7127 1.1590 -10.4485 6.2651

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