GENERAL INFO

Title: metconazole_cis_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432137
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: -1361.05285113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5905 -2.6001 1.8076 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3267 -149.1049 -133.8769 -3.3340 0.6066 -6.4386

JOB |

Energies

Energy Value Units
SCF Done: -1361.05285113 Eh
Zero-point correction 0.370376 Eh
Thermal correction to Energy 0.390170 Eh
Thermal correction to Enthalpy 0.391114 Eh
Thermal correction to Gibbs Free Energy 0.321529 Eh
Sum of electronic and zero-point Energies -1360.682475 Eh
Sum of electronic and thermal Energies -1360.662681 Eh
Sum of electronic and thermal Enthalpies -1360.661737 Eh
Sum of electronic and thermal Free Energies -1360.731322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5905 -2.6001 1.8076 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3267 -149.1049 -133.8769 -3.3340 0.6066 -6.4386

JOB |

Energies

Energy Value Units
SCF Done: -1361.05285113 Eh

Energy Value Units
HF -1361.0528511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5905 -2.6001 1.8076 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3267 -149.1049 -133.8769 -3.3340 0.6066 -6.4386

JOB |

Energies

Energy Value Units
SCF Done: -1361.05285113 Eh

Energy Value Units
HF -1361.0528511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5905 -2.6001 1.8076 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3267 -149.1049 -133.8769 -3.3340 0.6066 -6.4386

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.11626349 Eh

Energy Value Units
HF -1361.1162635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5410 -2.5720 1.7319 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9472 -148.5553 -133.6952 -3.1565 0.6613 -6.1948

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