GENERAL INFO

Title: Flupyrimin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353111
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.35529619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 6.7108 1.5025 6.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6950 -109.7883 -123.8431 -10.8944 0.7958 0.7759

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529619 Eh
Zero-point correction 0.207656 Eh
Thermal correction to Energy 0.225320 Eh
Thermal correction to Enthalpy 0.226264 Eh
Thermal correction to Gibbs Free Energy 0.158263 Eh
Sum of electronic and zero-point Energies -1500.147640 Eh
Sum of electronic and thermal Energies -1500.129976 Eh
Sum of electronic and thermal Enthalpies -1500.129032 Eh
Sum of electronic and thermal Free Energies -1500.197033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 6.7108 1.5025 6.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6949 -109.7883 -123.8431 -10.8945 0.7958 0.7759

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529619 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 6.7108 1.5025 6.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6950 -109.7883 -123.8431 -10.8944 0.7958 0.7759

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529619 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 6.7108 1.5025 6.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6949 -109.7883 -123.8431 -10.8945 0.7958 0.7759

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1500.43130970 Eh

Energy Value Units
HF -1500.4313097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1299 6.5331 1.5204 6.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1603 -109.7621 -123.2896 -10.6018 0.6508 0.7143

Report data Creative Commons License
This HTML file Creative Commons License