GENERAL INFO

Title: dymron_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379842
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: -844.885860615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 3.5668 0.9763 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2073 -127.2136 -118.6693 2.9977 0.3533 -5.2114

JOB |

Energies

Energy Value Units
SCF Done: -844.885860615 Eh
Zero-point correction 0.336516 Eh
Thermal correction to Energy 0.355529 Eh
Thermal correction to Enthalpy 0.356473 Eh
Thermal correction to Gibbs Free Energy 0.287004 Eh
Sum of electronic and zero-point Energies -844.549345 Eh
Sum of electronic and thermal Energies -844.530332 Eh
Sum of electronic and thermal Enthalpies -844.529387 Eh
Sum of electronic and thermal Free Energies -844.598857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 3.5668 0.9763 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2073 -127.2136 -118.6693 2.9977 0.3533 -5.2114

JOB |

Energies

Energy Value Units
SCF Done: -844.885860615 Eh

Energy Value Units
HF -844.8858606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 3.5668 0.9763 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2073 -127.2136 -118.6693 2.9977 0.3533 -5.2114

JOB |

Energies

Energy Value Units
SCF Done: -844.885860615 Eh

Energy Value Units
HF -844.8858606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 3.5668 0.9763 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2073 -127.2136 -118.6693 2.9977 0.3533 -5.2114

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -844.943414499 Eh

Energy Value Units
HF -844.9434145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6241 3.4723 0.9327 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3667 -127.1912 -118.5288 3.0030 0.3603 -4.9810

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