GENERAL INFO

Title: sedaxane_cis_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423784
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: -1136.82207600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6883 2.1179 -1.2384 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2741 -146.1294 -142.1686 2.8174 8.1351 2.6901

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207600 Eh
Zero-point correction 0.344005 Eh
Thermal correction to Energy 0.366020 Eh
Thermal correction to Enthalpy 0.366965 Eh
Thermal correction to Gibbs Free Energy 0.290120 Eh
Sum of electronic and zero-point Energies -1136.478071 Eh
Sum of electronic and thermal Energies -1136.456056 Eh
Sum of electronic and thermal Enthalpies -1136.455111 Eh
Sum of electronic and thermal Free Energies -1136.531956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6883 2.1179 -1.2384 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2741 -146.1294 -142.1686 2.8174 8.1351 2.6901

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207600 Eh

Energy Value Units
HF -1136.822076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6883 2.1179 -1.2384 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2741 -146.1294 -142.1686 2.8174 8.1351 2.6901

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207600 Eh

Energy Value Units
HF -1136.822076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6883 2.1179 -1.2384 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2741 -146.1294 -142.1686 2.8174 8.1351 2.6901

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89920988 Eh

Energy Value Units
HF -1136.8992099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5971 2.1139 -1.1576 4.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0254 -145.7041 -141.6552 2.9538 8.0188 2.3799

Report data Creative Commons License
This HTML file Creative Commons License