GENERAL INFO

Title: penfluten_CONF255_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250868
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O
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: -1040.03190762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 1.2293 -2.1801 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0215 -144.5389 -138.4895 -2.2571 -3.0483 7.6091

JOB |

Energies

Energy Value Units
SCF Done: -1040.03190762 Eh
Zero-point correction 0.395490 Eh
Thermal correction to Energy 0.419100 Eh
Thermal correction to Enthalpy 0.420044 Eh
Thermal correction to Gibbs Free Energy 0.341279 Eh
Sum of electronic and zero-point Energies -1039.636417 Eh
Sum of electronic and thermal Energies -1039.612808 Eh
Sum of electronic and thermal Enthalpies -1039.611863 Eh
Sum of electronic and thermal Free Energies -1039.690628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 1.2293 -2.1801 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0215 -144.5389 -138.4895 -2.2571 -3.0483 7.6091

JOB |

Energies

Energy Value Units
SCF Done: -1040.03190762 Eh

Energy Value Units
HF -1040.0319076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 1.2293 -2.1801 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0215 -144.5389 -138.4895 -2.2571 -3.0483 7.6091

JOB |

Energies

Energy Value Units
SCF Done: -1040.03190762 Eh

Energy Value Units
HF -1040.0319076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 1.2293 -2.1801 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0215 -144.5389 -138.4895 -2.2571 -3.0483 7.6091

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.10176656 Eh

Energy Value Units
HF -1040.1017666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6714 1.2033 -2.1117 2.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5615 -144.1117 -138.2335 -2.0192 -3.0016 7.3325

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