GENERAL INFO

Title: diquat_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370097
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2
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: -574.113728710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7113 -0.0000 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2021 -71.5894 -89.8530 -0.0000 0.2287 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -574.113728710 Eh
Zero-point correction 0.214492 Eh
Thermal correction to Energy 0.225358 Eh
Thermal correction to Enthalpy 0.226302 Eh
Thermal correction to Gibbs Free Energy 0.177649 Eh
Sum of electronic and zero-point Energies -573.899236 Eh
Sum of electronic and thermal Energies -573.888371 Eh
Sum of electronic and thermal Enthalpies -573.887427 Eh
Sum of electronic and thermal Free Energies -573.936080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.7113 -0.0000 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2021 -71.5894 -89.8530 -0.0000 0.2287 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -574.113728710 Eh

Energy Value Units
HF -574.1137287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.7113 -0.0000 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2021 -71.5894 -89.8530 -0.0000 0.2287 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -574.113728710 Eh

Energy Value Units
HF -574.1137287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.7113 -0.0000 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2021 -71.5894 -89.8530 -0.0000 0.2287 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -574.155345965 Eh

Energy Value Units
HF -574.155346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.6748 -0.0000 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7018 -72.0146 -89.3051 -0.0000 0.1734 -0.0000

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