GENERAL INFO

Title: sedaxane_cis_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423786
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
-3.6889 2.1161 -1.2379 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2687 -146.1263 -142.1714 2.8260 8.1325 2.6914

JOB |

Energies

Energy Value Units
SCF Done: -1136.82207609 Eh
Zero-point correction 0.344004 Eh
Thermal correction to Energy 0.366021 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 -1136.531964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6889 2.1161 -1.2379 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2688 -146.1263 -142.1714 2.8260 8.1325 2.6914

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
-3.6889 2.1161 -1.2379 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2687 -146.1263 -142.1714 2.8260 8.1325 2.6914

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
-3.6889 2.1161 -1.2379 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2687 -146.1263 -142.1714 2.8260 8.1325 2.6914

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.89920982 Eh

Energy Value Units
HF -1136.8992098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5976 2.1122 -1.1572 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0208 -145.7014 -141.6573 2.9613 8.0168 2.3809

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