GENERAL INFO

Title: sedaxane_cis_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423785
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: -1136.82207608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6884 2.1169 -1.2384 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2715 -146.1292 -142.1689 2.8218 8.1339 2.6908

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207608 Eh
Zero-point correction 0.344004 Eh
Thermal correction to Energy 0.366020 Eh
Thermal correction to Enthalpy 0.366964 Eh
Thermal correction to Gibbs Free Energy 0.290113 Eh
Sum of electronic and zero-point Energies -1136.478072 Eh
Sum of electronic and thermal Energies -1136.456056 Eh
Sum of electronic and thermal Enthalpies -1136.455112 Eh
Sum of electronic and thermal Free Energies -1136.531963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6884 2.1169 -1.2384 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2715 -146.1292 -142.1689 2.8218 8.1339 2.6908

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207608 Eh

Energy Value Units
HF -1136.8220761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6884 2.1169 -1.2384 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2715 -146.1292 -142.1689 2.8218 8.1339 2.6908

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207608 Eh

Energy Value Units
HF -1136.8220761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6884 2.1169 -1.2384 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2715 -146.1292 -142.1689 2.8218 8.1339 2.6908

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89920987 Eh

Energy Value Units
HF -1136.8992099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5971 2.1130 -1.1577 4.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0235 -145.7042 -141.6549 2.9573 8.0181 2.3804

Report data Creative Commons License
This HTML file Creative Commons License