GENERAL INFO

Title: ametoctradin_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424482
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: -860.706508471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3652 -3.6429 0.8321 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5491 -123.2822 -126.7954 13.0945 -4.2075 1.0922

JOB |

Energies

Energy Value Units
SCF Done: -860.706508471 Eh
Zero-point correction 0.394269 Eh
Thermal correction to Energy 0.415234 Eh
Thermal correction to Enthalpy 0.416178 Eh
Thermal correction to Gibbs Free Energy 0.342176 Eh
Sum of electronic and zero-point Energies -860.312239 Eh
Sum of electronic and thermal Energies -860.291275 Eh
Sum of electronic and thermal Enthalpies -860.290330 Eh
Sum of electronic and thermal Free Energies -860.364332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3652 -3.6429 0.8321 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5491 -123.2822 -126.7954 13.0945 -4.2075 1.0922

JOB |

Energies

Energy Value Units
SCF Done: -860.706508471 Eh

Energy Value Units
HF -860.7065085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3652 -3.6429 0.8321 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5491 -123.2822 -126.7954 13.0945 -4.2075 1.0922

JOB |

Energies

Energy Value Units
SCF Done: -860.706508471 Eh

Energy Value Units
HF -860.7065085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3652 -3.6429 0.8321 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5491 -123.2822 -126.7954 13.0945 -4.2075 1.0922

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.764788818 Eh

Energy Value Units
HF -860.7647888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2903 -3.5694 0.8294 6.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9727 -122.9271 -126.3469 12.7321 -4.1815 0.9774

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