GENERAL INFO

Title: ametoctradin_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424485
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: -860.706967009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8850 -1.1775 2.5101 6.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2631 -118.7512 -129.1604 5.1204 -8.0389 -0.5402

JOB |

Energies

Energy Value Units
SCF Done: -860.706967009 Eh
Zero-point correction 0.394083 Eh
Thermal correction to Energy 0.415134 Eh
Thermal correction to Enthalpy 0.416078 Eh
Thermal correction to Gibbs Free Energy 0.341922 Eh
Sum of electronic and zero-point Energies -860.312884 Eh
Sum of electronic and thermal Energies -860.291833 Eh
Sum of electronic and thermal Enthalpies -860.290889 Eh
Sum of electronic and thermal Free Energies -860.365045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8850 -1.1775 2.5101 6.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2631 -118.7512 -129.1604 5.1204 -8.0389 -0.5402

JOB |

Energies

Energy Value Units
SCF Done: -860.706967009 Eh

Energy Value Units
HF -860.706967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8850 -1.1775 2.5101 6.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2631 -118.7512 -129.1604 5.1204 -8.0389 -0.5402

JOB |

Energies

Energy Value Units
SCF Done: -860.706967009 Eh

Energy Value Units
HF -860.706967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8850 -1.1775 2.5101 6.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2631 -118.7512 -129.1604 5.1204 -8.0389 -0.5402

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.765284316 Eh

Energy Value Units
HF -860.7652843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7989 -1.1392 2.4820 6.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5032 -118.5483 -128.6408 4.9417 -7.8903 -0.6288

Report data Creative Commons License
This HTML file Creative Commons License