GENERAL INFO

Title: Dinotefuran_R_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353155
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N4O3
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: -719.968438614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 5.6499 0.8475 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6521 -84.5798 -82.5471 23.9737 -0.2672 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -719.968438614 Eh
Zero-point correction 0.232014 Eh
Thermal correction to Energy 0.246380 Eh
Thermal correction to Enthalpy 0.247324 Eh
Thermal correction to Gibbs Free Energy 0.187843 Eh
Sum of electronic and zero-point Energies -719.736424 Eh
Sum of electronic and thermal Energies -719.722059 Eh
Sum of electronic and thermal Enthalpies -719.721114 Eh
Sum of electronic and thermal Free Energies -719.780596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 5.6499 0.8475 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6521 -84.5798 -82.5471 23.9737 -0.2672 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -719.968438614 Eh

Energy Value Units
HF -719.9684386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 5.6499 0.8475 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6521 -84.5798 -82.5471 23.9737 -0.2672 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -719.968438614 Eh

Energy Value Units
HF -719.9684386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 5.6499 0.8475 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6521 -84.5798 -82.5471 23.9737 -0.2672 0.4020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.018442706 Eh

Energy Value Units
HF -720.0184427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0059 5.5586 0.8249 6.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5789 -84.1705 -82.3443 22.9884 -0.3202 0.3922

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