GENERAL INFO

Title: naftifine_CONF67_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432090
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21N
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: -867.877669217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -0.5918 0.0740 0.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4876 -122.4605 -133.4399 -2.0659 -0.7551 -5.1745

JOB |

Energies

Energy Value Units
SCF Done: -867.877669217 Eh
Zero-point correction 0.362416 Eh
Thermal correction to Energy 0.381325 Eh
Thermal correction to Enthalpy 0.382269 Eh
Thermal correction to Gibbs Free Energy 0.311371 Eh
Sum of electronic and zero-point Energies -867.515253 Eh
Sum of electronic and thermal Energies -867.496344 Eh
Sum of electronic and thermal Enthalpies -867.495400 Eh
Sum of electronic and thermal Free Energies -867.566298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -0.5918 0.0740 0.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4876 -122.4605 -133.4399 -2.0658 -0.7551 -5.1745

JOB |

Energies

Energy Value Units
SCF Done: -867.877669217 Eh

Energy Value Units
HF -867.8776692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -0.5918 0.0740 0.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4876 -122.4605 -133.4399 -2.0659 -0.7551 -5.1745

JOB |

Energies

Energy Value Units
SCF Done: -867.877669217 Eh

Energy Value Units
HF -867.8776692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -0.5918 0.0740 0.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4876 -122.4605 -133.4399 -2.0659 -0.7551 -5.1745

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -867.938033512 Eh

Energy Value Units
HF -867.9380335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3113 -0.5917 0.0584 0.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8972 -122.8288 -133.1483 -1.9611 -0.7192 -4.9020

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