GENERAL INFO

Title: ethirimol_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381006
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: -670.356087939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2355 -1.1389 0.6745 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2074 -95.8768 -95.5033 11.7129 1.6844 3.4641

JOB |

Energies

Energy Value Units
SCF Done: -670.356087939 Eh
Zero-point correction 0.295197 Eh
Thermal correction to Energy 0.312041 Eh
Thermal correction to Enthalpy 0.312985 Eh
Thermal correction to Gibbs Free Energy 0.249452 Eh
Sum of electronic and zero-point Energies -670.060891 Eh
Sum of electronic and thermal Energies -670.044047 Eh
Sum of electronic and thermal Enthalpies -670.043103 Eh
Sum of electronic and thermal Free Energies -670.106636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2355 -1.1389 0.6745 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2074 -95.8768 -95.5033 11.7129 1.6844 3.4641

JOB |

Energies

Energy Value Units
SCF Done: -670.356087939 Eh

Energy Value Units
HF -670.3560879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2355 -1.1389 0.6745 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2074 -95.8768 -95.5033 11.7129 1.6844 3.4641

JOB |

Energies

Energy Value Units
SCF Done: -670.356087939 Eh

Energy Value Units
HF -670.3560879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2355 -1.1389 0.6745 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2074 -95.8768 -95.5033 11.7129 1.6844 3.4641

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.401147734 Eh

Energy Value Units
HF -670.4011477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2157 -1.1322 0.6800 4.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2750 -95.7612 -95.1354 11.4929 1.7286 3.4275

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