GENERAL INFO

Title: ametoctradin_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424475
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -860.731506576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6579 -2.0726 4.3622 9.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7969 -116.6985 -129.3888 8.1538 -12.4795 -1.0238

JOB |

Energies

Energy Value Units
SCF Done: -860.731506576 Eh
Zero-point correction 0.393051 Eh
Thermal correction to Energy 0.414040 Eh
Thermal correction to Enthalpy 0.414985 Eh
Thermal correction to Gibbs Free Energy 0.341449 Eh
Sum of electronic and zero-point Energies -860.338456 Eh
Sum of electronic and thermal Energies -860.317466 Eh
Sum of electronic and thermal Enthalpies -860.316522 Eh
Sum of electronic and thermal Free Energies -860.390057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6579 -2.0726 4.3622 9.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7969 -116.6985 -129.3888 8.1539 -12.4795 -1.0238

JOB |

Energies

Energy Value Units
SCF Done: -860.731506576 Eh

Energy Value Units
HF -860.7315066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6579 -2.0726 4.3622 9.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7969 -116.6985 -129.3888 8.1538 -12.4795 -1.0238

JOB |

Energies

Energy Value Units
SCF Done: -860.731506576 Eh

Energy Value Units
HF -860.7315066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6579 -2.0726 4.3622 9.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7969 -116.6985 -129.3888 8.1538 -12.4795 -1.0238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.788711523 Eh

Energy Value Units
HF -860.7887115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5793 -2.0341 4.3417 9.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3099 -116.4403 -128.9070 7.9819 -12.2985 -1.1731

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