GENERAL INFO

Title: cinmethylin_CONF104_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375319
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: -852.298000989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0098 -0.2725 -2.0097 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6210 -119.4571 -125.5559 0.3266 3.1401 3.6722

JOB |

Energies

Energy Value Units
SCF Done: -852.298000989 Eh
Zero-point correction 0.404927 Eh
Thermal correction to Energy 0.424423 Eh
Thermal correction to Enthalpy 0.425367 Eh
Thermal correction to Gibbs Free Energy 0.357178 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 -851.872634 Eh
Sum of electronic and thermal Free Energies -851.940823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0098 -0.2725 -2.0097 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6210 -119.4571 -125.5559 0.3266 3.1401 3.6722

JOB |

Energies

Energy Value Units
SCF Done: -852.298000989 Eh

Energy Value Units
HF -852.298001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0098 -0.2725 -2.0097 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6210 -119.4571 -125.5559 0.3266 3.1401 3.6722

JOB |

Energies

Energy Value Units
SCF Done: -852.298000989 Eh

Energy Value Units
HF -852.298001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0098 -0.2725 -2.0097 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6210 -119.4571 -125.5559 0.3266 3.1401 3.6722

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.353606368 Eh

Energy Value Units
HF -852.3536064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0014 -0.2599 -1.8974 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8613 -119.5574 -125.3261 0.3408 2.9510 3.4578

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