GENERAL INFO

Title: sedaxane_trans_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423770
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19F2N3O
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: -1136.81989635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3080 -2.4479 -1.7655 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8478 -145.7169 -144.8598 -2.4563 -5.5910 0.2946

JOB |

Energies

Energy Value Units
SCF Done: -1136.81989635 Eh
Zero-point correction 0.344050 Eh
Thermal correction to Energy 0.366106 Eh
Thermal correction to Enthalpy 0.367050 Eh
Thermal correction to Gibbs Free Energy 0.289544 Eh
Sum of electronic and zero-point Energies -1136.475847 Eh
Sum of electronic and thermal Energies -1136.453790 Eh
Sum of electronic and thermal Enthalpies -1136.452846 Eh
Sum of electronic and thermal Free Energies -1136.530353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3080 -2.4479 -1.7655 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8478 -145.7169 -144.8598 -2.4563 -5.5910 0.2946

JOB |

Energies

Energy Value Units
SCF Done: -1136.81989635 Eh

Energy Value Units
HF -1136.8198963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3080 -2.4479 -1.7655 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8478 -145.7169 -144.8598 -2.4563 -5.5910 0.2946

JOB |

Energies

Energy Value Units
SCF Done: -1136.81989635 Eh

Energy Value Units
HF -1136.8198963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3080 -2.4479 -1.7655 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8478 -145.7169 -144.8598 -2.4563 -5.5910 0.2946

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89696457 Eh

Energy Value Units
HF -1136.8969646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1847 -2.4580 -1.7067 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7148 -145.6646 -144.1335 -2.2229 -5.4221 0.2892

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