GENERAL INFO

Title: naftifine_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432091
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: -867.877729734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.4615 0.0289 0.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8831 -121.1047 -132.1702 -1.8954 4.3415 2.0203

JOB |

Energies

Energy Value Units
SCF Done: -867.877729734 Eh
Zero-point correction 0.362222 Eh
Thermal correction to Energy 0.381196 Eh
Thermal correction to Enthalpy 0.382140 Eh
Thermal correction to Gibbs Free Energy 0.311691 Eh
Sum of electronic and zero-point Energies -867.515507 Eh
Sum of electronic and thermal Energies -867.496534 Eh
Sum of electronic and thermal Enthalpies -867.495589 Eh
Sum of electronic and thermal Free Energies -867.566038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.4615 0.0289 0.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8831 -121.1047 -132.1702 -1.8954 4.3415 2.0203

JOB |

Energies

Energy Value Units
SCF Done: -867.877729734 Eh

Energy Value Units
HF -867.8777297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.4615 0.0289 0.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8831 -121.1047 -132.1702 -1.8954 4.3415 2.0203

JOB |

Energies

Energy Value Units
SCF Done: -867.877729734 Eh

Energy Value Units
HF -867.8777297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.4615 0.0289 0.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8832 -121.1047 -132.1702 -1.8954 4.3415 2.0203

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -867.937863103 Eh

Energy Value Units
HF -867.9378631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.4572 0.0387 0.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0482 -121.5066 -132.0231 -1.7980 4.0888 1.9307

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