GENERAL INFO

Title: Dinotefuran_R_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353157
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: -719.968438612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0376 5.6507 0.8462 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6541 -84.5811 -82.5475 23.9758 -0.2652 0.3997

JOB |

Energies

Energy Value Units
SCF Done: -719.968438612 Eh
Zero-point correction 0.232014 Eh
Thermal correction to Energy 0.246381 Eh
Thermal correction to Enthalpy 0.247325 Eh
Thermal correction to Gibbs Free Energy 0.187834 Eh
Sum of electronic and zero-point Energies -719.736424 Eh
Sum of electronic and thermal Energies -719.722057 Eh
Sum of electronic and thermal Enthalpies -719.721113 Eh
Sum of electronic and thermal Free Energies -719.780604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0376 5.6507 0.8462 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6541 -84.5811 -82.5475 23.9758 -0.2652 0.3997

JOB |

Energies

Energy Value Units
SCF Done: -719.968438612 Eh

Energy Value Units
HF -719.9684386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0376 5.6507 0.8462 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6541 -84.5811 -82.5475 23.9758 -0.2652 0.3997

JOB |

Energies

Energy Value Units
SCF Done: -719.968438612 Eh

Energy Value Units
HF -719.9684386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0376 5.6507 0.8462 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6541 -84.5811 -82.5475 23.9758 -0.2652 0.3997

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.018443764 Eh

Energy Value Units
HF -720.0184438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0057 5.5593 0.8237 6.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5805 -84.1718 -82.3446 22.9904 -0.3184 0.3902

Report data Creative Commons License
This HTML file Creative Commons License