GENERAL INFO

Title: Carbofuran_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388726
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15NO3
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: -746.994300463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 -1.6194 1.7660 2.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3406 -88.9963 -99.2328 -1.7027 7.2918 -0.8193

JOB |

Energies

Energy Value Units
SCF Done: -746.994300463 Eh
Zero-point correction 0.253958 Eh
Thermal correction to Energy 0.269528 Eh
Thermal correction to Enthalpy 0.270472 Eh
Thermal correction to Gibbs Free Energy 0.209869 Eh
Sum of electronic and zero-point Energies -746.740342 Eh
Sum of electronic and thermal Energies -746.724773 Eh
Sum of electronic and thermal Enthalpies -746.723829 Eh
Sum of electronic and thermal Free Energies -746.784432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 -1.6194 1.7660 2.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3406 -88.9963 -99.2328 -1.7027 7.2918 -0.8193

JOB |

Energies

Energy Value Units
SCF Done: -746.994300463 Eh

Energy Value Units
HF -746.9943005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 -1.6194 1.7660 2.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3406 -88.9963 -99.2328 -1.7027 7.2918 -0.8193

JOB |

Energies

Energy Value Units
SCF Done: -746.994300463 Eh

Energy Value Units
HF -746.9943005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 -1.6194 1.7660 2.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3406 -88.9963 -99.2328 -1.7027 7.2918 -0.8193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -747.046952660 Eh

Energy Value Units
HF -747.0469527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 -1.6252 1.8062 2.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7617 -89.2560 -98.8414 -1.4756 7.2983 -0.7596

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