GENERAL INFO

Title: dymron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379843
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O
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: -844.888394890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0607 2.8307 1.6703 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4163 -120.5528 -120.4454 5.9667 0.1024 -3.5681

JOB |

Energies

Energy Value Units
SCF Done: -844.888394890 Eh
Zero-point correction 0.336813 Eh
Thermal correction to Energy 0.355718 Eh
Thermal correction to Enthalpy 0.356662 Eh
Thermal correction to Gibbs Free Energy 0.287807 Eh
Sum of electronic and zero-point Energies -844.551582 Eh
Sum of electronic and thermal Energies -844.532677 Eh
Sum of electronic and thermal Enthalpies -844.531733 Eh
Sum of electronic and thermal Free Energies -844.600588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0607 2.8307 1.6703 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4163 -120.5528 -120.4454 5.9667 0.1024 -3.5681

JOB |

Energies

Energy Value Units
SCF Done: -844.888394890 Eh

Energy Value Units
HF -844.8883949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0607 2.8307 1.6703 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4163 -120.5528 -120.4454 5.9667 0.1024 -3.5681

JOB |

Energies

Energy Value Units
SCF Done: -844.888394890 Eh

Energy Value Units
HF -844.8883949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0607 2.8307 1.6703 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4163 -120.5528 -120.4454 5.9667 0.1024 -3.5681

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -844.945878050 Eh

Energy Value Units
HF -844.945878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0659 2.7569 1.6233 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5783 -120.6454 -120.1862 5.8363 0.0918 -3.5625

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