GENERAL INFO

Title: dymron_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379831
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -844.903578315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 -4.0491 -5.0170 6.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5755 -105.9190 -119.0774 1.5900 -3.7816 7.0840

JOB |

Energies

Energy Value Units
SCF Done: -844.903578315 Eh
Zero-point correction 0.335775 Eh
Thermal correction to Energy 0.354052 Eh
Thermal correction to Enthalpy 0.354996 Eh
Thermal correction to Gibbs Free Energy 0.287436 Eh
Sum of electronic and zero-point Energies -844.567803 Eh
Sum of electronic and thermal Energies -844.549526 Eh
Sum of electronic and thermal Enthalpies -844.548582 Eh
Sum of electronic and thermal Free Energies -844.616143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 -4.0491 -5.0170 6.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5755 -105.9190 -119.0774 1.5900 -3.7816 7.0840

JOB |

Energies

Energy Value Units
SCF Done: -844.903578315 Eh

Energy Value Units
HF -844.9035783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 -4.0491 -5.0170 6.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5755 -105.9190 -119.0774 1.5900 -3.7816 7.0840

JOB |

Energies

Energy Value Units
SCF Done: -844.903578315 Eh

Energy Value Units
HF -844.9035783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 -4.0491 -5.0170 6.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5755 -105.9190 -119.0774 1.5900 -3.7816 7.0840

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -844.959989991 Eh

Energy Value Units
HF -844.95999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 -4.0488 -4.9786 6.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0298 -106.0005 -118.9041 1.6514 -3.6210 6.9592

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