GENERAL INFO

Title: /PBE0/optimizations cyclazine_optT1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/91
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: -516.990585144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8932 -66.8936 -81.7946 -0.0001 0.0003 -0.0001

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: -516.990585144 Eh
Zero-point correction 0.173856 Eh
Thermal correction to Energy 0.182779 Eh
Thermal correction to Enthalpy 0.183723 Eh
Thermal correction to Gibbs Free Energy 0.140111 Eh
Sum of electronic and zero-point Energies -516.780871 Eh
Sum of electronic and thermal Energies -516.771948 Eh
Sum of electronic and thermal Enthalpies -516.771004 Eh
Sum of electronic and thermal Free Energies -516.814617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8932 -66.8936 -81.7946 -0.0001 0.0003 -0.0001

Final Excitation Energies

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

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