GENERAL INFO

Title: /PBE0/vibrational_analysis Heptazine-positive
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/83
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pires-Valverde, Danillo
Formula: C6H3N7
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE TDA-FC
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: -613.228916685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -0.0017 0.7937 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6610 -76.6493 -70.2685 0.0008 -0.0011 -0.0011

Final Excitation Energies

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

Final Excitation Energies

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

Final Excitation Energies

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

Final Excitation Energies

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

Final Excitation Energies

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

Final Excitation Energies

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

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -613.228916685 Eh
Zero-point correction 0.103274 Eh
Thermal correction to Energy 0.111327 Eh
Thermal correction to Enthalpy 0.112272 Eh
Thermal correction to Gibbs Free Energy 0.069839 Eh
Sum of electronic and zero-point Energies -613.030792 Eh
Sum of electronic and thermal Energies -613.022739 Eh
Sum of electronic and thermal Enthalpies -613.021794 Eh
Sum of electronic and thermal Free Energies -613.064227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -0.0017 0.7937 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6610 -76.6493 -70.2685 0.0008 -0.0011 -0.0011

Final Excitation Energies

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

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