GENERAL INFO

Title: nuarimol_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432077
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12ClFN2O
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: -1400.09399319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -3.6780 -0.6353 3.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060

JOB |

Energies

Energy Value Units
SCF Done: -1400.09399319 Eh
Zero-point correction 0.252717 Eh
Thermal correction to Energy 0.270401 Eh
Thermal correction to Enthalpy 0.271346 Eh
Thermal correction to Gibbs Free Energy 0.205756 Eh
Sum of electronic and zero-point Energies -1399.841276 Eh
Sum of electronic and thermal Energies -1399.823592 Eh
Sum of electronic and thermal Enthalpies -1399.822648 Eh
Sum of electronic and thermal Free Energies -1399.888238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -3.6780 -0.6353 3.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060

JOB |

Energies

Energy Value Units
SCF Done: -1400.09399319 Eh

Energy Value Units
HF -1400.0939932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -3.6780 -0.6353 3.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060

JOB |

Energies

Energy Value Units
SCF Done: -1400.09399319 Eh

Energy Value Units
HF -1400.0939932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -3.6780 -0.6353 3.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7555 -133.8929 -134.0382 -6.3401 1.3783 2.4060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.16356087 Eh

Energy Value Units
HF -1400.1635609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9341 -3.5947 -0.5937 3.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6116 -133.5953 -133.5897 -6.1682 1.2964 2.3438

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