GENERAL INFO

Title: dymron_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379840
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: -844.885304888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8030 3.9033 -0.0118 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2985 -128.7613 -117.4288 2.4363 -6.6317 -1.5412

JOB |

Energies

Energy Value Units
SCF Done: -844.885304888 Eh
Zero-point correction 0.336379 Eh
Thermal correction to Energy 0.355470 Eh
Thermal correction to Enthalpy 0.356414 Eh
Thermal correction to Gibbs Free Energy 0.286540 Eh
Sum of electronic and zero-point Energies -844.548926 Eh
Sum of electronic and thermal Energies -844.529835 Eh
Sum of electronic and thermal Enthalpies -844.528891 Eh
Sum of electronic and thermal Free Energies -844.598765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8030 3.9033 -0.0118 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2985 -128.7613 -117.4288 2.4363 -6.6317 -1.5412

JOB |

Energies

Energy Value Units
SCF Done: -844.885304888 Eh

Energy Value Units
HF -844.8853049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8030 3.9033 -0.0118 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2985 -128.7613 -117.4288 2.4363 -6.6317 -1.5412

JOB |

Energies

Energy Value Units
SCF Done: -844.885304888 Eh

Energy Value Units
HF -844.8853049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8030 3.9033 -0.0118 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2985 -128.7613 -117.4288 2.4363 -6.6317 -1.5412

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -844.942881842 Eh

Energy Value Units
HF -844.9428818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7859 3.7974 -0.0278 4.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3890 -128.6630 -117.3566 2.4930 -6.2573 -1.4119

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