GENERAL INFO

Title: metconazole_trans_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432123
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: -1361.04609193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0651 -1.5775 2.2727 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2132 -147.5469 -137.6111 0.8826 -7.1798 -8.4241

JOB |

Energies

Energy Value Units
SCF Done: -1361.04609193 Eh
Zero-point correction 0.370101 Eh
Thermal correction to Energy 0.390149 Eh
Thermal correction to Enthalpy 0.391093 Eh
Thermal correction to Gibbs Free Energy 0.320056 Eh
Sum of electronic and zero-point Energies -1360.675991 Eh
Sum of electronic and thermal Energies -1360.655943 Eh
Sum of electronic and thermal Enthalpies -1360.654999 Eh
Sum of electronic and thermal Free Energies -1360.726036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0651 -1.5775 2.2727 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2132 -147.5469 -137.6111 0.8826 -7.1798 -8.4241

JOB |

Energies

Energy Value Units
SCF Done: -1361.04609193 Eh

Energy Value Units
HF -1361.0460919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0651 -1.5775 2.2727 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2132 -147.5469 -137.6111 0.8826 -7.1798 -8.4241

JOB |

Energies

Energy Value Units
SCF Done: -1361.04609193 Eh

Energy Value Units
HF -1361.0460919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0651 -1.5775 2.2727 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2132 -147.5469 -137.6111 0.8826 -7.1798 -8.4241

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.10972277 Eh

Energy Value Units
HF -1361.1097228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0849 -1.5443 2.2039 3.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7954 -147.0762 -137.2776 0.9198 -6.8515 -8.0921

Report data Creative Commons License
This HTML file Creative Commons License