GENERAL INFO

Title: furametpyr_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424118
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O2
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: -1435.09522121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 -3.4087 1.4735 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5381 -141.0008 -142.6569 8.6425 2.8572 2.3852

JOB |

Energies

Energy Value Units
SCF Done: -1435.09522121 Eh
Zero-point correction 0.346122 Eh
Thermal correction to Energy 0.369239 Eh
Thermal correction to Enthalpy 0.370184 Eh
Thermal correction to Gibbs Free Energy 0.290879 Eh
Sum of electronic and zero-point Energies -1434.749099 Eh
Sum of electronic and thermal Energies -1434.725982 Eh
Sum of electronic and thermal Enthalpies -1434.725038 Eh
Sum of electronic and thermal Free Energies -1434.804342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 -3.4087 1.4735 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5381 -141.0008 -142.6569 8.6424 2.8572 2.3852

JOB |

Energies

Energy Value Units
SCF Done: -1435.09522121 Eh

Energy Value Units
HF -1435.0952212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 -3.4087 1.4735 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5381 -141.0008 -142.6569 8.6425 2.8572 2.3852

JOB |

Energies

Energy Value Units
SCF Done: -1435.09522121 Eh

Energy Value Units
HF -1435.0952212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 -3.4087 1.4735 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5381 -141.0008 -142.6569 8.6425 2.8572 2.3852

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1435.16826556 Eh

Energy Value Units
HF -1435.1682656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 -3.3241 1.3770 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6915 -140.9780 -142.3010 8.6415 2.6138 2.3442

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