GENERAL INFO

Title: Pyflubumide_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347823
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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: -1960.97213251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 1.8684 1.9024 2.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3912 -230.0241 -203.6829 0.9347 -18.4024 0.0331

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Energies

Energy Value Units
SCF Done: -1960.97213251 Eh
Zero-point correction 0.537810 Eh
Thermal correction to Energy 0.576330 Eh
Thermal correction to Enthalpy 0.577274 Eh
Thermal correction to Gibbs Free Energy 0.466007 Eh
Sum of electronic and zero-point Energies -1960.434322 Eh
Sum of electronic and thermal Energies -1960.395802 Eh
Sum of electronic and thermal Enthalpies -1960.394858 Eh
Sum of electronic and thermal Free Energies -1960.506126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 1.8684 1.9024 2.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3912 -230.0241 -203.6829 0.9347 -18.4024 0.0331

JOB |

Energies

Energy Value Units
SCF Done: -1960.97213251 Eh

Energy Value Units
HF -1960.9721325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 1.8684 1.9024 2.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3912 -230.0241 -203.6829 0.9347 -18.4024 0.0331

JOB |

Energies

Energy Value Units
SCF Done: -1960.97213251 Eh

Energy Value Units
HF -1960.9721325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 1.8684 1.9024 2.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3912 -230.0241 -203.6829 0.9347 -18.4024 0.0331

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1961.10240083 Eh

Energy Value Units
HF -1961.1024008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9001 1.9088 1.9247 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7044 -229.1084 -203.4536 0.8403 -17.9238 0.0367

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