GENERAL INFO

Title: imibenconazole_trans_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432226
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13Cl3N4S
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: -2653.77638422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 -3.4248 -1.1398 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5794 -168.7404 -179.3557 0.1074 -2.0025 -1.5252

JOB |

Energies

Energy Value Units
SCF Done: -2653.77638422 Eh
Zero-point correction 0.271443 Eh
Thermal correction to Energy 0.293922 Eh
Thermal correction to Enthalpy 0.294866 Eh
Thermal correction to Gibbs Free Energy 0.214509 Eh
Sum of electronic and zero-point Energies -2653.504942 Eh
Sum of electronic and thermal Energies -2653.482463 Eh
Sum of electronic and thermal Enthalpies -2653.481518 Eh
Sum of electronic and thermal Free Energies -2653.561875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 -3.4248 -1.1398 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5794 -168.7405 -179.3557 0.1074 -2.0025 -1.5252

JOB |

Energies

Energy Value Units
SCF Done: -2653.77638422 Eh

Energy Value Units
HF -2653.7763842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 -3.4248 -1.1398 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5794 -168.7404 -179.3557 0.1074 -2.0025 -1.5252

JOB |

Energies

Energy Value Units
SCF Done: -2653.77638422 Eh

Energy Value Units
HF -2653.7763842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 -3.4248 -1.1398 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5794 -168.7404 -179.3557 0.1074 -2.0025 -1.5252

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.86088589 Eh

Energy Value Units
HF -2653.8608859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9567 -3.4047 -1.1504 3.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0102 -168.4330 -178.4533 0.1736 -1.7967 -1.4962

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