GENERAL INFO

Title: Pyflubumide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347824
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: -1960.97161390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3632 1.6384 1.8774 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8450 -230.8135 -204.4706 1.7702 -19.2059 -0.4503

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Energies

Energy Value Units
SCF Done: -1960.97161390 Eh
Zero-point correction 0.537841 Eh
Thermal correction to Energy 0.576293 Eh
Thermal correction to Enthalpy 0.577238 Eh
Thermal correction to Gibbs Free Energy 0.466350 Eh
Sum of electronic and zero-point Energies -1960.433773 Eh
Sum of electronic and thermal Energies -1960.395321 Eh
Sum of electronic and thermal Enthalpies -1960.394376 Eh
Sum of electronic and thermal Free Energies -1960.505264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3632 1.6384 1.8774 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8450 -230.8136 -204.4706 1.7702 -19.2059 -0.4503

JOB |

Energies

Energy Value Units
SCF Done: -1960.97161390 Eh

Energy Value Units
HF -1960.9716139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3632 1.6385 1.8774 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8450 -230.8135 -204.4706 1.7702 -19.2059 -0.4503

JOB |

Energies

Energy Value Units
SCF Done: -1960.97161390 Eh

Energy Value Units
HF -1960.9716139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3632 1.6385 1.8774 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8450 -230.8135 -204.4706 1.7702 -19.2059 -0.4503

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1961.10176303 Eh

Energy Value Units
HF -1961.101763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2426 1.6760 1.9047 2.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2225 -229.8854 -204.2125 1.6946 -18.6755 -0.4503

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