GENERAL INFO

Title: iprovalicarb_CONF197_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399592
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: -1038.37544833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4770 -0.4158 -1.0255 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8197 -136.8374 -142.5485 0.0533 9.5222 -3.2654

JOB |

Energies

Energy Value Units
SCF Done: -1038.37544833 Eh
Zero-point correction 0.439952 Eh
Thermal correction to Energy 0.465679 Eh
Thermal correction to Enthalpy 0.466624 Eh
Thermal correction to Gibbs Free Energy 0.380664 Eh
Sum of electronic and zero-point Energies -1037.935497 Eh
Sum of electronic and thermal Energies -1037.909769 Eh
Sum of electronic and thermal Enthalpies -1037.908825 Eh
Sum of electronic and thermal Free Energies -1037.994784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4770 -0.4158 -1.0255 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8197 -136.8374 -142.5485 0.0533 9.5222 -3.2654

JOB |

Energies

Energy Value Units
SCF Done: -1038.37544833 Eh

Energy Value Units
HF -1038.3754483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4770 -0.4158 -1.0255 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8197 -136.8374 -142.5485 0.0533 9.5222 -3.2654

JOB |

Energies

Energy Value Units
SCF Done: -1038.37544833 Eh

Energy Value Units
HF -1038.3754483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4770 -0.4158 -1.0255 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8197 -136.8374 -142.5485 0.0533 9.5222 -3.2654

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.44406998 Eh

Energy Value Units
HF -1038.44407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4722 -0.3734 -0.9612 2.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1340 -136.6720 -142.3161 -0.0905 9.4951 -3.2461

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