GENERAL INFO

Title: cyflufenamid_CONF254_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402604
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17F5N2O2
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: -1531.93855990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2544 0.5108 -0.1117 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4147 -169.1466 -170.1744 1.2245 0.6448 -2.5518

JOB |

Energies

Energy Value Units
SCF Done: -1531.93855990 Eh
Zero-point correction 0.340095 Eh
Thermal correction to Energy 0.366601 Eh
Thermal correction to Enthalpy 0.367545 Eh
Thermal correction to Gibbs Free Energy 0.277582 Eh
Sum of electronic and zero-point Energies -1531.598465 Eh
Sum of electronic and thermal Energies -1531.571959 Eh
Sum of electronic and thermal Enthalpies -1531.571015 Eh
Sum of electronic and thermal Free Energies -1531.660978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2544 0.5108 -0.1117 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4147 -169.1466 -170.1744 1.2245 0.6448 -2.5518

JOB |

Energies

Energy Value Units
SCF Done: -1531.93855990 Eh

Energy Value Units
HF -1531.9385599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2544 0.5108 -0.1117 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4147 -169.1466 -170.1744 1.2245 0.6448 -2.5518

JOB |

Energies

Energy Value Units
SCF Done: -1531.93855990 Eh

Energy Value Units
HF -1531.9385599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2544 0.5108 -0.1117 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4147 -169.1466 -170.1744 1.2245 0.6448 -2.5518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.04132094 Eh

Energy Value Units
HF -1532.0413209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2838 0.4173 -0.1495 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6681 -168.3848 -169.1836 1.1966 0.3975 -2.3549

Report data Creative Commons License
This HTML file Creative Commons License