GENERAL INFO

Title: ethirimol_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381005
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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: -670.355879129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1294 -1.2274 1.1525 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5208 -97.3224 -93.3218 -10.4717 -5.9526 4.2010

JOB |

Energies

Energy Value Units
SCF Done: -670.355879129 Eh
Zero-point correction 0.295428 Eh
Thermal correction to Energy 0.312093 Eh
Thermal correction to Enthalpy 0.313037 Eh
Thermal correction to Gibbs Free Energy 0.250360 Eh
Sum of electronic and zero-point Energies -670.060451 Eh
Sum of electronic and thermal Energies -670.043786 Eh
Sum of electronic and thermal Enthalpies -670.042842 Eh
Sum of electronic and thermal Free Energies -670.105520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1294 -1.2274 1.1525 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5208 -97.3224 -93.3218 -10.4717 -5.9526 4.2010

JOB |

Energies

Energy Value Units
SCF Done: -670.355879129 Eh

Energy Value Units
HF -670.3558791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1294 -1.2274 1.1525 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5208 -97.3224 -93.3218 -10.4717 -5.9526 4.2010

JOB |

Energies

Energy Value Units
SCF Done: -670.355879129 Eh

Energy Value Units
HF -670.3558791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1294 -1.2274 1.1525 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5208 -97.3224 -93.3218 -10.4717 -5.9526 4.2010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.400863072 Eh

Energy Value Units
HF -670.4008631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1161 -1.2095 1.1122 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4573 -97.1330 -93.0820 -10.2996 -5.8119 4.0836

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