GENERAL INFO

Title: naftifine_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432093
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: -867.879749314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7976 -0.3866 0.2907 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9100 -130.7152 -129.2264 -7.1610 -4.4740 -7.4010

JOB |

Energies

Energy Value Units
SCF Done: -867.879749314 Eh
Zero-point correction 0.362407 Eh
Thermal correction to Energy 0.381159 Eh
Thermal correction to Enthalpy 0.382103 Eh
Thermal correction to Gibbs Free Energy 0.314361 Eh
Sum of electronic and zero-point Energies -867.517342 Eh
Sum of electronic and thermal Energies -867.498590 Eh
Sum of electronic and thermal Enthalpies -867.497646 Eh
Sum of electronic and thermal Free Energies -867.565388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7976 -0.3866 0.2907 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9100 -130.7153 -129.2264 -7.1610 -4.4740 -7.4010

JOB |

Energies

Energy Value Units
SCF Done: -867.879749314 Eh

Energy Value Units
HF -867.8797493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7976 -0.3866 0.2907 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9100 -130.7152 -129.2264 -7.1610 -4.4740 -7.4010

JOB |

Energies

Energy Value Units
SCF Done: -867.879749314 Eh

Energy Value Units
HF -867.8797493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7976 -0.3866 0.2907 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9100 -130.7152 -129.2264 -7.1610 -4.4740 -7.4010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -867.939893769 Eh

Energy Value Units
HF -867.9398938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7995 -0.3640 0.2618 0.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2964 -130.6107 -129.1498 -6.8272 -4.2844 -7.0482

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