GENERAL INFO

Title: ethirimol_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381007
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: -670.354890356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5487 1.7342 0.3747 4.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3861 -102.0822 -94.6443 -6.3334 -0.0211 -2.3400

JOB |

Energies

Energy Value Units
SCF Done: -670.354890356 Eh
Zero-point correction 0.295304 Eh
Thermal correction to Energy 0.312139 Eh
Thermal correction to Enthalpy 0.313083 Eh
Thermal correction to Gibbs Free Energy 0.249324 Eh
Sum of electronic and zero-point Energies -670.059586 Eh
Sum of electronic and thermal Energies -670.042752 Eh
Sum of electronic and thermal Enthalpies -670.041807 Eh
Sum of electronic and thermal Free Energies -670.105566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5487 1.7342 0.3747 4.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3861 -102.0822 -94.6443 -6.3334 -0.0211 -2.3400

JOB |

Energies

Energy Value Units
SCF Done: -670.354890356 Eh

Energy Value Units
HF -670.3548904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5487 1.7342 0.3747 4.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3861 -102.0822 -94.6443 -6.3334 -0.0211 -2.3400

JOB |

Energies

Energy Value Units
SCF Done: -670.354890356 Eh

Energy Value Units
HF -670.3548904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5487 1.7342 0.3747 4.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3861 -102.0822 -94.6443 -6.3334 -0.0211 -2.3400

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.400122652 Eh

Energy Value Units
HF -670.4001227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5239 1.7330 0.3882 4.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5913 -101.8311 -94.2808 -6.0961 0.0275 -2.2952

Report data Creative Commons License
This HTML file Creative Commons License