GENERAL INFO

Title: paraquat_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370093
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N2
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: -575.324284107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0002 -0.0014 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6489 -77.2868 -92.6389 0.0010 -0.8382 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.324284107 Eh
Zero-point correction 0.234504 Eh
Thermal correction to Energy 0.247655 Eh
Thermal correction to Enthalpy 0.248599 Eh
Thermal correction to Gibbs Free Energy 0.194375 Eh
Sum of electronic and zero-point Energies -575.089780 Eh
Sum of electronic and thermal Energies -575.076629 Eh
Sum of electronic and thermal Enthalpies -575.075685 Eh
Sum of electronic and thermal Free Energies -575.129909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0002 -0.0014 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6489 -77.2868 -92.6389 0.0010 -0.8382 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.324284107 Eh

Energy Value Units
HF -575.3242841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0002 -0.0014 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6489 -77.2868 -92.6389 0.0010 -0.8382 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.324284107 Eh

Energy Value Units
HF -575.3242841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0002 -0.0014 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6489 -77.2868 -92.6389 0.0010 -0.8382 -0.0002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -575.366758714 Eh

Energy Value Units
HF -575.3667587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0002 -0.0013 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3148 -77.8316 -92.0137 0.0010 -0.6319 -0.0002

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