GENERAL INFO

Title: ametoctradin_CONF179_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424486
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: -860.706216881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5676 -2.0166 4.6175 6.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8025 -121.3733 -126.2143 -6.9461 9.5049 2.2816

JOB |

Energies

Energy Value Units
SCF Done: -860.706216881 Eh
Zero-point correction 0.394097 Eh
Thermal correction to Energy 0.415036 Eh
Thermal correction to Enthalpy 0.415980 Eh
Thermal correction to Gibbs Free Energy 0.342510 Eh
Sum of electronic and zero-point Energies -860.312120 Eh
Sum of electronic and thermal Energies -860.291181 Eh
Sum of electronic and thermal Enthalpies -860.290237 Eh
Sum of electronic and thermal Free Energies -860.363707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5676 -2.0166 4.6175 6.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8025 -121.3733 -126.2143 -6.9461 9.5049 2.2816

JOB |

Energies

Energy Value Units
SCF Done: -860.706216881 Eh

Energy Value Units
HF -860.7062169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5676 -2.0166 4.6175 6.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8024 -121.3733 -126.2143 -6.9461 9.5049 2.2816

JOB |

Energies

Energy Value Units
SCF Done: -860.706216881 Eh

Energy Value Units
HF -860.7062169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5676 -2.0166 4.6175 6.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8024 -121.3733 -126.2143 -6.9461 9.5049 2.2816

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.764386071 Eh

Energy Value Units
HF -860.7643861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4977 -1.9661 4.5436 6.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2206 -121.1074 -125.8378 -6.8214 9.3869 2.1460

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