GENERAL INFO

Title: sedaxane_trans_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250024
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: -1136.81837677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4879 2.8389 -1.3007 4.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8578 -145.0959 -142.8690 1.3048 9.9674 -2.2730

JOB |

Energies

Energy Value Units
SCF Done: -1136.81837677 Eh
Zero-point correction 0.343950 Eh
Thermal correction to Energy 0.365961 Eh
Thermal correction to Enthalpy 0.366905 Eh
Thermal correction to Gibbs Free Energy 0.290709 Eh
Sum of electronic and zero-point Energies -1136.474427 Eh
Sum of electronic and thermal Energies -1136.452416 Eh
Sum of electronic and thermal Enthalpies -1136.451472 Eh
Sum of electronic and thermal Free Energies -1136.527668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4879 2.8389 -1.3007 4.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8578 -145.0959 -142.8690 1.3048 9.9674 -2.2730

JOB |

Energies

Energy Value Units
SCF Done: -1136.81837677 Eh

Energy Value Units
HF -1136.8183768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4880 2.8389 -1.3007 4.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8578 -145.0959 -142.8690 1.3048 9.9674 -2.2729

JOB |

Energies

Energy Value Units
SCF Done: -1136.81837677 Eh

Energy Value Units
HF -1136.8183768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4880 2.8389 -1.3007 4.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8578 -145.0959 -142.8690 1.3048 9.9674 -2.2729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89536975 Eh

Energy Value Units
HF -1136.8953698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3951 2.8260 -1.2354 4.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6079 -144.7283 -142.3440 1.4964 9.7545 -2.3386

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