GENERAL INFO

Title: fenfuram_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424251
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.304992303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 -2.9151 0.4132 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9042 -80.5309 -92.4433 0.6600 0.0271 0.2779

JOB |

Energies

Energy Value Units
SCF Done: -669.304992303 Eh
Zero-point correction 0.205022 Eh
Thermal correction to Energy 0.218039 Eh
Thermal correction to Enthalpy 0.218984 Eh
Thermal correction to Gibbs Free Energy 0.163439 Eh
Sum of electronic and zero-point Energies -669.099970 Eh
Sum of electronic and thermal Energies -669.086953 Eh
Sum of electronic and thermal Enthalpies -669.086009 Eh
Sum of electronic and thermal Free Energies -669.141553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 -2.9151 0.4132 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9042 -80.5309 -92.4433 0.6600 0.0271 0.2779

JOB |

Energies

Energy Value Units
SCF Done: -669.304992303 Eh

Energy Value Units
HF -669.3049923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 -2.9151 0.4132 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9042 -80.5309 -92.4433 0.6600 0.0271 0.2779

JOB |

Energies

Energy Value Units
SCF Done: -669.304992303 Eh

Energy Value Units
HF -669.3049923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 -2.9151 0.4132 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9042 -80.5309 -92.4433 0.6600 0.0271 0.2779

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -669.353349513 Eh

Energy Value Units
HF -669.3533495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5852 -2.8216 0.4066 2.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8518 -80.7910 -91.9650 0.5711 0.0016 0.2945

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