GENERAL INFO

Title: /PBE0/vibrational_analysis Cyclazine-negative
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/86
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pires-Valverde, Danillo
Formula: C12H9N
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: -516.990594490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8780 -66.8785 -81.8042 0.0002 -0.0005 -0.0003

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: -516.990594490 Eh
Zero-point correction 0.175596 Eh
Thermal correction to Energy 0.184529 Eh
Thermal correction to Enthalpy 0.185474 Eh
Thermal correction to Gibbs Free Energy 0.141782 Eh
Sum of electronic and zero-point Energies -516.771044 Eh
Sum of electronic and thermal Energies -516.762111 Eh
Sum of electronic and thermal Enthalpies -516.761167 Eh
Sum of electronic and thermal Free Energies -516.804859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8780 -66.8785 -81.8042 0.0002 -0.0005 -0.0003

Final Excitation Energies

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

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