GENERAL INFO

Title: iprovalicarb_CONF413_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399588
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: -1038.37629110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 2.8621 -3.7396 4.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1835 -141.4806 -146.5810 -1.7027 3.9627 6.7144

JOB |

Energies

Energy Value Units
SCF Done: -1038.37629110 Eh
Zero-point correction 0.440090 Eh
Thermal correction to Energy 0.465818 Eh
Thermal correction to Enthalpy 0.466762 Eh
Thermal correction to Gibbs Free Energy 0.381065 Eh
Sum of electronic and zero-point Energies -1037.936202 Eh
Sum of electronic and thermal Energies -1037.910473 Eh
Sum of electronic and thermal Enthalpies -1037.909529 Eh
Sum of electronic and thermal Free Energies -1037.995226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7195 2.8621 -3.7396 4.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1835 -141.4806 -146.5810 -1.7027 3.9627 6.7144

JOB |

Energies

Energy Value Units
SCF Done: -1038.37629110 Eh

Energy Value Units
HF -1038.3762911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 2.8621 -3.7396 4.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1835 -141.4806 -146.5810 -1.7027 3.9627 6.7144

JOB |

Energies

Energy Value Units
SCF Done: -1038.37629110 Eh

Energy Value Units
HF -1038.3762911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 2.8621 -3.7396 4.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1835 -141.4806 -146.5810 -1.7027 3.9627 6.7144

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.44464840 Eh

Energy Value Units
HF -1038.4446484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6524 2.8137 -3.7126 4.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2770 -141.2609 -146.2141 -1.8897 4.0439 6.4115

Report data Creative Commons License
This HTML file Creative Commons License