GENERAL INFO

Title: Carbofuran_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388725
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: -746.995134347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 -1.4162 -1.3683 1.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7523 -89.2921 -99.4673 0.7810 6.4340 0.9509

JOB |

Energies

Energy Value Units
SCF Done: -746.995134347 Eh
Zero-point correction 0.254037 Eh
Thermal correction to Energy 0.269537 Eh
Thermal correction to Enthalpy 0.270481 Eh
Thermal correction to Gibbs Free Energy 0.210521 Eh
Sum of electronic and zero-point Energies -746.741098 Eh
Sum of electronic and thermal Energies -746.725598 Eh
Sum of electronic and thermal Enthalpies -746.724653 Eh
Sum of electronic and thermal Free Energies -746.784613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 -1.4162 -1.3683 1.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7523 -89.2921 -99.4673 0.7810 6.4340 0.9509

JOB |

Energies

Energy Value Units
SCF Done: -746.995134347 Eh

Energy Value Units
HF -746.9951343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 -1.4162 -1.3683 1.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7523 -89.2921 -99.4673 0.7810 6.4340 0.9509

JOB |

Energies

Energy Value Units
SCF Done: -746.995134347 Eh

Energy Value Units
HF -746.9951343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 -1.4162 -1.3683 1.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7523 -89.2921 -99.4673 0.7810 6.4340 0.9509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -747.047716089 Eh

Energy Value Units
HF -747.0477161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1264 -1.4098 -1.4333 2.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1705 -89.5304 -99.0583 0.5346 6.4356 0.8932

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