GENERAL INFO

Title: cinmethylin_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375317
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: -852.298371088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.3720 1.2817 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4361 -122.1175 -123.6156 5.1305 -0.5246 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -852.298371088 Eh
Zero-point correction 0.405098 Eh
Thermal correction to Energy 0.424616 Eh
Thermal correction to Enthalpy 0.425560 Eh
Thermal correction to Gibbs Free Energy 0.356784 Eh
Sum of electronic and zero-point Energies -851.893273 Eh
Sum of electronic and thermal Energies -851.873755 Eh
Sum of electronic and thermal Enthalpies -851.872811 Eh
Sum of electronic and thermal Free Energies -851.941587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.3720 1.2817 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4361 -122.1175 -123.6156 5.1305 -0.5246 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -852.298371088 Eh

Energy Value Units
HF -852.2983711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.3720 1.2817 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4361 -122.1175 -123.6156 5.1305 -0.5246 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -852.298371088 Eh

Energy Value Units
HF -852.2983711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -1.3720 1.2817 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4361 -122.1175 -123.6156 5.1305 -0.5246 0.9825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.353875433 Eh

Energy Value Units
HF -852.3538754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 -1.2765 1.1966 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4008 -122.1242 -123.4579 4.8800 -0.6067 0.9204

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