GENERAL INFO

Title: iprovalicarb_CONF198_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399591
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28N2O3
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: -1038.37547756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5485 -0.3712 -1.0069 2.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0757 -137.0561 -142.5459 -0.0472 9.3912 -3.2905

JOB |

Energies

Energy Value Units
SCF Done: -1038.37547756 Eh
Zero-point correction 0.439971 Eh
Thermal correction to Energy 0.465682 Eh
Thermal correction to Enthalpy 0.466626 Eh
Thermal correction to Gibbs Free Energy 0.380839 Eh
Sum of electronic and zero-point Energies -1037.935507 Eh
Sum of electronic and thermal Energies -1037.909795 Eh
Sum of electronic and thermal Enthalpies -1037.908851 Eh
Sum of electronic and thermal Free Energies -1037.994639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5485 -0.3712 -1.0069 2.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0758 -137.0561 -142.5459 -0.0472 9.3912 -3.2905

JOB |

Energies

Energy Value Units
SCF Done: -1038.37547756 Eh

Energy Value Units
HF -1038.3754776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5485 -0.3712 -1.0069 2.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0757 -137.0561 -142.5459 -0.0472 9.3912 -3.2905

JOB |

Energies

Energy Value Units
SCF Done: -1038.37547756 Eh

Energy Value Units
HF -1038.3754776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5485 -0.3712 -1.0069 2.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0757 -137.0561 -142.5459 -0.0472 9.3912 -3.2905

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.44408543 Eh

Energy Value Units
HF -1038.4440854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5414 -0.3319 -0.9433 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4302 -136.8665 -142.3127 -0.1830 9.3734 -3.2705

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