GENERAL INFO

Title: cyprodinil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271043
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N3
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: -706.986025727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.2923 0.0004 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9314 -92.9342 -105.9958 -3.2407 -0.0021 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -706.986025727 Eh
Zero-point correction 0.263401 Eh
Thermal correction to Energy 0.277473 Eh
Thermal correction to Enthalpy 0.278417 Eh
Thermal correction to Gibbs Free Energy 0.221038 Eh
Sum of electronic and zero-point Energies -706.722625 Eh
Sum of electronic and thermal Energies -706.708553 Eh
Sum of electronic and thermal Enthalpies -706.707609 Eh
Sum of electronic and thermal Free Energies -706.764988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.2923 0.0004 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9314 -92.9342 -105.9958 -3.2407 -0.0021 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -706.986025727 Eh

Energy Value Units
HF -706.9860257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.2923 0.0004 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9314 -92.9342 -105.9958 -3.2407 -0.0021 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -706.986025727 Eh

Energy Value Units
HF -706.9860257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.2923 0.0004 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9314 -92.9342 -105.9958 -3.2407 -0.0021 -0.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.036432500 Eh

Energy Value Units
HF -707.0364325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8739 0.2692 0.0004 1.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4873 -92.9977 -105.5418 -3.1620 -0.0019 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License