GENERAL INFO

Title: cinmethylin_CONF105_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375318
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H26O2
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: -852.298000995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0100 -0.2726 -2.0096 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6213 -119.4580 -125.5552 0.3266 3.1395 3.6724

JOB |

Energies

Energy Value Units
SCF Done: -852.298000995 Eh
Zero-point correction 0.404927 Eh
Thermal correction to Energy 0.424423 Eh
Thermal correction to Enthalpy 0.425368 Eh
Thermal correction to Gibbs Free Energy 0.357177 Eh
Sum of electronic and zero-point Energies -851.893074 Eh
Sum of electronic and thermal Energies -851.873578 Eh
Sum of electronic and thermal Enthalpies -851.872633 Eh
Sum of electronic and thermal Free Energies -851.940824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0100 -0.2726 -2.0096 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6213 -119.4580 -125.5552 0.3266 3.1395 3.6724

JOB |

Energies

Energy Value Units
SCF Done: -852.298000995 Eh

Energy Value Units
HF -852.298001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0100 -0.2726 -2.0096 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6212 -119.4580 -125.5552 0.3266 3.1395 3.6724

JOB |

Energies

Energy Value Units
SCF Done: -852.298000995 Eh

Energy Value Units
HF -852.298001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0100 -0.2726 -2.0096 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6212 -119.4580 -125.5552 0.3266 3.1395 3.6724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.353606607 Eh

Energy Value Units
HF -852.3536066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0016 -0.2600 -1.8972 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8616 -119.5583 -125.3254 0.3408 2.9504 3.4579

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