GENERAL INFO

Title: sedaxane_trans_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423773
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: -1136.82184613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8729 2.6453 -1.2097 4.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9105 -146.4971 -142.7154 -3.2753 -8.2496 1.6453

JOB |

Energies

Energy Value Units
SCF Done: -1136.82184613 Eh
Zero-point correction 0.343789 Eh
Thermal correction to Energy 0.365907 Eh
Thermal correction to Enthalpy 0.366851 Eh
Thermal correction to Gibbs Free Energy 0.290119 Eh
Sum of electronic and zero-point Energies -1136.478058 Eh
Sum of electronic and thermal Energies -1136.455939 Eh
Sum of electronic and thermal Enthalpies -1136.454995 Eh
Sum of electronic and thermal Free Energies -1136.531727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8729 2.6453 -1.2097 4.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9105 -146.4971 -142.7154 -3.2753 -8.2496 1.6453

JOB |

Energies

Energy Value Units
SCF Done: -1136.82184613 Eh

Energy Value Units
HF -1136.8218461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8729 2.6453 -1.2097 4.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9105 -146.4971 -142.7154 -3.2753 -8.2496 1.6453

JOB |

Energies

Energy Value Units
SCF Done: -1136.82184613 Eh

Energy Value Units
HF -1136.8218461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8729 2.6453 -1.2097 4.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9105 -146.4971 -142.7154 -3.2753 -8.2496 1.6453

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89904933 Eh

Energy Value Units
HF -1136.8990493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7809 2.6293 -1.1350 4.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6555 -146.0435 -142.2100 -3.3994 -8.1722 1.3699

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