GENERAL INFO

Title: ethirimol_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381008
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: -670.355630078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6668 1.4159 0.7626 4.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7831 -99.6389 -95.7783 8.5134 -1.1178 -3.4560

JOB |

Energies

Energy Value Units
SCF Done: -670.355630078 Eh
Zero-point correction 0.295157 Eh
Thermal correction to Energy 0.312046 Eh
Thermal correction to Enthalpy 0.312990 Eh
Thermal correction to Gibbs Free Energy 0.249213 Eh
Sum of electronic and zero-point Energies -670.060473 Eh
Sum of electronic and thermal Energies -670.043584 Eh
Sum of electronic and thermal Enthalpies -670.042640 Eh
Sum of electronic and thermal Free Energies -670.106417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6668 1.4159 0.7626 4.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7831 -99.6389 -95.7783 8.5134 -1.1178 -3.4560

JOB |

Energies

Energy Value Units
SCF Done: -670.355630078 Eh

Energy Value Units
HF -670.3556301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6668 1.4159 0.7626 4.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7831 -99.6389 -95.7783 8.5134 -1.1178 -3.4560

JOB |

Energies

Energy Value Units
SCF Done: -670.355630078 Eh

Energy Value Units
HF -670.3556301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6668 1.4159 0.7626 4.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7831 -99.6389 -95.7783 8.5134 -1.1178 -3.4560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.400902835 Eh

Energy Value Units
HF -670.4009028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6412 1.4203 0.7668 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9524 -99.4318 -95.4067 8.2883 -1.2016 -3.4066

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