GENERAL INFO

Title: naftifine_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466117
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H22N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.273152743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4706 -5.4003 -1.5953 6.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6801 -91.8619 -120.1331 12.5006 0.8025 1.0952

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Energies

Energy Value Units
SCF Done: -868.273152743 Eh
Zero-point correction 0.378231 Eh
Thermal correction to Energy 0.397134 Eh
Thermal correction to Enthalpy 0.398078 Eh
Thermal correction to Gibbs Free Energy 0.328273 Eh
Sum of electronic and zero-point Energies -867.894922 Eh
Sum of electronic and thermal Energies -867.876019 Eh
Sum of electronic and thermal Enthalpies -867.875075 Eh
Sum of electronic and thermal Free Energies -867.944879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4706 -5.4004 -1.5953 6.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6801 -91.8619 -120.1331 12.5006 0.8025 1.0952

JOB |

Energies

Energy Value Units
SCF Done: -868.273152743 Eh

Energy Value Units
HF -868.2731527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4706 -5.4003 -1.5953 6.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6801 -91.8619 -120.1331 12.5005 0.8025 1.0952

JOB |

Energies

Energy Value Units
SCF Done: -868.273152743 Eh

Energy Value Units
HF -868.2731527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4706 -5.4003 -1.5953 6.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6801 -91.8619 -120.1331 12.5005 0.8025 1.0952

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -868.333401029 Eh

Energy Value Units
HF -868.333401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4509 -5.3728 -1.5508 6.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4322 -91.7736 -119.9130 12.1643 0.8237 1.1820

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