GENERAL INFO

Title: ametoctradin_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424483
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H25N5
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: -860.706508444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 -3.6434 -0.8296 6.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5425 -123.2834 -126.7990 13.0958 4.2008 -1.1017

JOB |

Energies

Energy Value Units
SCF Done: -860.706508444 Eh
Zero-point correction 0.394272 Eh
Thermal correction to Energy 0.415234 Eh
Thermal correction to Enthalpy 0.416179 Eh
Thermal correction to Gibbs Free Energy 0.342183 Eh
Sum of electronic and zero-point Energies -860.312236 Eh
Sum of electronic and thermal Energies -860.291274 Eh
Sum of electronic and thermal Enthalpies -860.290330 Eh
Sum of electronic and thermal Free Energies -860.364326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 -3.6434 -0.8296 6.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5425 -123.2834 -126.7990 13.0958 4.2008 -1.1017

JOB |

Energies

Energy Value Units
SCF Done: -860.706508444 Eh

Energy Value Units
HF -860.7065084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 -3.6434 -0.8296 6.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5425 -123.2834 -126.7990 13.0958 4.2008 -1.1017

JOB |

Energies

Energy Value Units
SCF Done: -860.706508444 Eh

Energy Value Units
HF -860.7065084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 -3.6434 -0.8296 6.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5425 -123.2834 -126.7990 13.0958 4.2008 -1.1017

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.764788526 Eh

Energy Value Units
HF -860.7647885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2894 -3.5699 -0.8271 6.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9663 -122.9283 -126.3503 12.7333 4.1750 -0.9866

Report data Creative Commons License
This HTML file Creative Commons License