GENERAL INFO

Title: penfluten_CONF135_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250922
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: -1040.03267247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3142 2.0094 -3.2455 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4439 -140.9949 -136.8380 -8.3268 10.5375 3.4501

JOB |

Energies

Energy Value Units
SCF Done: -1040.03267247 Eh
Zero-point correction 0.394930 Eh
Thermal correction to Energy 0.418816 Eh
Thermal correction to Enthalpy 0.419760 Eh
Thermal correction to Gibbs Free Energy 0.339452 Eh
Sum of electronic and zero-point Energies -1039.637742 Eh
Sum of electronic and thermal Energies -1039.613857 Eh
Sum of electronic and thermal Enthalpies -1039.612912 Eh
Sum of electronic and thermal Free Energies -1039.693220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3142 2.0094 -3.2455 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4439 -140.9949 -136.8380 -8.3268 10.5375 3.4501

JOB |

Energies

Energy Value Units
SCF Done: -1040.03267247 Eh

Energy Value Units
HF -1040.0326725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3142 2.0094 -3.2455 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4439 -140.9949 -136.8380 -8.3268 10.5375 3.4501

JOB |

Energies

Energy Value Units
SCF Done: -1040.03267247 Eh

Energy Value Units
HF -1040.0326725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3142 2.0094 -3.2455 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4439 -140.9949 -136.8380 -8.3268 10.5375 3.4501

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.10223984 Eh

Energy Value Units
HF -1040.1022398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3193 2.0028 -3.2088 4.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6315 -140.7077 -136.6684 -8.0648 10.4255 3.2989

Report data Creative Commons License
This HTML file Creative Commons License