GENERAL INFO

Title: ametoctradin_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424484
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: -860.706395146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8920 -1.6787 1.9238 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0718 -119.6821 -127.7732 -6.2520 5.0541 1.5294

JOB |

Energies

Energy Value Units
SCF Done: -860.706395146 Eh
Zero-point correction 0.393913 Eh
Thermal correction to Energy 0.414963 Eh
Thermal correction to Enthalpy 0.415907 Eh
Thermal correction to Gibbs Free Energy 0.341828 Eh
Sum of electronic and zero-point Energies -860.312483 Eh
Sum of electronic and thermal Energies -860.291432 Eh
Sum of electronic and thermal Enthalpies -860.290488 Eh
Sum of electronic and thermal Free Energies -860.364567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8920 -1.6787 1.9238 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0718 -119.6821 -127.7732 -6.2520 5.0541 1.5294

JOB |

Energies

Energy Value Units
SCF Done: -860.706395146 Eh

Energy Value Units
HF -860.7063951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8920 -1.6786 1.9238 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0718 -119.6821 -127.7732 -6.2520 5.0541 1.5294

JOB |

Energies

Energy Value Units
SCF Done: -860.706395146 Eh

Energy Value Units
HF -860.7063951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8920 -1.6786 1.9238 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0718 -119.6821 -127.7732 -6.2520 5.0541 1.5294

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.764644984 Eh

Energy Value Units
HF -860.764645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8026 -1.6398 1.9137 6.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2985 -119.4507 -127.3240 -6.0658 4.9799 1.4036

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