GENERAL INFO

Title: ametoctradin_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237223
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: -860.731506600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6580 -2.0707 4.3620 9.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7979 -116.6970 -129.3895 -8.1478 12.4785 -1.0236

JOB |

Energies

Energy Value Units
SCF Done: -860.731506600 Eh
Zero-point correction 0.393049 Eh
Thermal correction to Energy 0.414041 Eh
Thermal correction to Enthalpy 0.414985 Eh
Thermal correction to Gibbs Free Energy 0.341438 Eh
Sum of electronic and zero-point Energies -860.338458 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 -860.390069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6580 -2.0707 4.3620 9.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7979 -116.6970 -129.3895 -8.1478 12.4785 -1.0236

JOB |

Energies

Energy Value Units
SCF Done: -860.731506600 Eh

Energy Value Units
HF -860.7315066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6580 -2.0707 4.3620 9.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7979 -116.6970 -129.3895 -8.1478 12.4785 -1.0236

JOB |

Energies

Energy Value Units
SCF Done: -860.731506600 Eh

Energy Value Units
HF -860.7315066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6580 -2.0707 4.3620 9.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7979 -116.6970 -129.3895 -8.1478 12.4785 -1.0236

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.788712187 Eh

Energy Value Units
HF -860.7887122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5794 -2.0321 4.3416 9.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3109 -116.4388 -128.9077 -7.9758 12.2976 -1.1729

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