GENERAL INFO

Title: sedaxane_cis_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423787
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: -1136.82207609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6886 2.1162 -1.2379 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2699 -146.1272 -142.1702 2.8238 8.1327 2.6909

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207609 Eh
Zero-point correction 0.344004 Eh
Thermal correction to Energy 0.366020 Eh
Thermal correction to Enthalpy 0.366965 Eh
Thermal correction to Gibbs Free Energy 0.290112 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 -1136.455111 Eh
Sum of electronic and thermal Free Energies -1136.531965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6886 2.1162 -1.2379 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2699 -146.1272 -142.1702 2.8238 8.1327 2.6909

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207609 Eh

Energy Value Units
HF -1136.8220761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6886 2.1162 -1.2379 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2699 -146.1272 -142.1702 2.8238 8.1327 2.6910

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207609 Eh

Energy Value Units
HF -1136.8220761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6886 2.1162 -1.2379 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2699 -146.1272 -142.1702 2.8238 8.1327 2.6910

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89921011 Eh

Energy Value Units
HF -1136.8992101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5973 2.1124 -1.1572 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0219 -145.7022 -141.6561 2.9593 8.0169 2.3805

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