GENERAL INFO

Title: metconazole_cis_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432138
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H22ClN3O
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: -1361.05166840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5593 0.0897 1.7067 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8536 -143.0984 -138.3822 5.7089 5.0941 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -1361.05166840 Eh
Zero-point correction 0.370316 Eh
Thermal correction to Energy 0.390000 Eh
Thermal correction to Enthalpy 0.390945 Eh
Thermal correction to Gibbs Free Energy 0.322527 Eh
Sum of electronic and zero-point Energies -1360.681353 Eh
Sum of electronic and thermal Energies -1360.661668 Eh
Sum of electronic and thermal Enthalpies -1360.660724 Eh
Sum of electronic and thermal Free Energies -1360.729142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5593 0.0897 1.7067 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8536 -143.0984 -138.3822 5.7089 5.0941 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -1361.05166840 Eh

Energy Value Units
HF -1361.0516684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5593 0.0897 1.7067 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8536 -143.0984 -138.3822 5.7089 5.0941 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -1361.05166840 Eh

Energy Value Units
HF -1361.0516684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5593 0.0897 1.7067 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8536 -143.0984 -138.3822 5.7089 5.0941 0.9825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.11543298 Eh

Energy Value Units
HF -1361.115433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4835 0.0621 1.6525 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5419 -142.6601 -138.1170 5.6335 4.8786 0.9491

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