GENERAL INFO

Title: sedaxane_trans_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423771
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: -1136.81882867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7602 -0.6466 -0.3341 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8948 -140.1351 -143.6315 -2.0848 -8.7534 3.9345

JOB |

Energies

Energy Value Units
SCF Done: -1136.81882867 Eh
Zero-point correction 0.343468 Eh
Thermal correction to Energy 0.365588 Eh
Thermal correction to Enthalpy 0.366532 Eh
Thermal correction to Gibbs Free Energy 0.290198 Eh
Sum of electronic and zero-point Energies -1136.475361 Eh
Sum of electronic and thermal Energies -1136.453241 Eh
Sum of electronic and thermal Enthalpies -1136.452297 Eh
Sum of electronic and thermal Free Energies -1136.528630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7602 -0.6466 -0.3341 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8948 -140.1351 -143.6315 -2.0848 -8.7534 3.9345

JOB |

Energies

Energy Value Units
SCF Done: -1136.81882867 Eh

Energy Value Units
HF -1136.8188287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7602 -0.6466 -0.3341 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8948 -140.1351 -143.6315 -2.0848 -8.7534 3.9345

JOB |

Energies

Energy Value Units
SCF Done: -1136.81882867 Eh

Energy Value Units
HF -1136.8188287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7602 -0.6466 -0.3341 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8948 -140.1351 -143.6315 -2.0848 -8.7534 3.9345

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89572910 Eh

Energy Value Units
HF -1136.8957291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6652 -0.6401 -0.2582 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6084 -139.6626 -143.2030 -2.1303 -8.7017 3.6596

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